1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C302H417F16N77O30S4 — CID 160518588

IUPAC1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(C(C)(F)F)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCO[C@@H](C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCO[C@H](C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4C[C@@H](C)N[C@@H](C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@@H](O)[C@H](C)C3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@H](O)[C@@H](C)C3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@H](O)[C@H](C)C3)n2n1.C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1.[H]N=[S@@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@@](C)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.[H]N=[S@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@](C)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1
InChIInChI=1S/2C31H47N7O4.C29H44N8O3.C28H40F2N8O3.3C24H34N6O2.C23H29F2N5O2.4C22H27F3N6O2S/c2*1-20(19-41-7)34-29-32-16-26-24(14-25(38(26)35-29)21-8-10-23(39)11-9-21)22-15-33-37(17-22)31(5,6)28(40)36-12-13-42-27(18-36)30(2,3)4;1-18-14-35(15-19(2)32-18)27(39)29(4,5)36-16-22(12-31-36)24-11-25(21-7-9-23(38)10-8-21)37-26(24)13-30-28(34-37)33-20(3)17-40-6;1-18(17-41-26(29)30)33-27-31-15-24-22(13-23(38(24)34-27)19-5-7-21(39)8-6-19)20-14-32-37(16-20)28(2,3)25(40)36-11-9-35(4)10-12-36;3*1-15-9-17(7-8-23(15)31)21-10-20(18-11-26-29(13-18)19-5-4-6-19)22-12-25-24(28-30(21)22)27-16(2)14-32-3;1-14(13-32-3)28-22-27-12-20-18(16-8-9-26-21(10-16)23(2,24)25)11-19(30(20)29-22)15-4-6-17(31)7-5-15;2*1-13(9-22(23,24)25)29-21-28-12-20-18(15-7-17(11-27-10-15)34(2,26)33)8-19(31(20)30-21)14-3-5-16(32)6-4-14;2*1-13(11-22(23,24)25)29-21-28-12-19-17(15-7-8-27-20(9-15)34(2,26)33)10-18(31(19)30-21)14-3-5-16(32)6-4-14/h2*14-17,20-21,23,27,39H,8-13,18-19H2,1-7H3,(H,34,35);11-13,16,18-21,23,32,38H,7-10,14-15,17H2,1-6H3,(H,33,34);13-16,18-19,21,26,39H,5-12,17H2,1-4H3,(H,33,34);3*10-13,15-17,19,23,31H,4-9,14H2,1-3H3,(H,27,28);8-12,14-15,17,31H,4-7,13H2,1-3H3,(H,28,29);2*7-8,10-14,16,26,32H,3-6,9H2,1-2H3,(H,29,30);2*7-10,12-14,16,26,32H,3-6,11H2,1-2H3,(H,29,30)/t20-,21?,23?,27+;20-,21?,23?,27-;18-,19+,20-,21?,23?;18-,19?,21?;15-,16+,17-,23+;15-,16+,17-,23-;15-,16-,17+,23-;14-,15?,17?;13-,14?,16?,34+;13-,14?,16?,34-;13-,14?,16?,34+;13-,14?,16?,34-/m000011000000/s1
InChIKeyQTZBCHWYXCKJCM-HTLUMSDISA-N
MW6038.40 g/mol
LogP49.14
Rot. Bonds85

About 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 160518588) has the molecular formula C302H417F16N77O30S4 and a molecular weight of 6038.40 g/mol. Its IUPAC name is 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID160518588
Molecular FormulaC302H417F16N77O30S4
Molecular Weight6038.40 g/mol
Exact Mass6034.21
IUPAC Name1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(C(C)(F)F)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCO[C@@H](C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCO[C@H](C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4C[C@@H](C)N[C@@H](C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@@H](O)[C@H](C)C3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@H](O)[C@@H](C)C3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@H](O)[C@H](C)C3)n2n1.C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1.[H]N=[S@@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@@](C)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.[H]N=[S@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@](C)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1
InChIInChI=1S/2C31H47N7O4.C29H44N8O3.C28H40F2N8O3.3C24H34N6O2.C23H29F2N5O2.4C22H27F3N6O2S/c2*1-20(19-41-7)34-29-32-16-26-24(14-25(38(26)35-29)21-8-10-23(39)11-9-21)22-15-33-37(17-22)31(5,6)28(40)36-12-13-42-27(18-36)30(2,3)4;1-18-14-35(15-19(2)32-18)27(39)29(4,5)36-16-22(12-31-36)24-11-25(21-7-9-23(38)10-8-21)37-26(24)13-30-28(34-37)33-20(3)17-40-6;1-18(17-41-26(29)30)33-27-31-15-24-22(13-23(38(24)34-27)19-5-7-21(39)8-6-19)20-14-32-37(16-20)28(2,3)25(40)36-11-9-35(4)10-12-36;3*1-15-9-17(7-8-23(15)31)21-10-20(18-11-26-29(13-18)19-5-4-6-19)22-12-25-24(28-30(21)22)27-16(2)14-32-3;1-14(13-32-3)28-22-27-12-20-18(16-8-9-26-21(10-16)23(2,24)25)11-19(30(20)29-22)15-4-6-17(31)7-5-15;2*1-13(9-22(23,24)25)29-21-28-12-20-18(15-7-17(11-27-10-15)34(2,26)33)8-19(31(20)30-21)14-3-5-16(32)6-4-14;2*1-13(11-22(23,24)25)29-21-28-12-19-17(15-7-8-27-20(9-15)34(2,26)33)10-18(31(19)30-21)14-3-5-16(32)6-4-14/h2*14-17,20-21,23,27,39H,8-13,18-19H2,1-7H3,(H,34,35);11-13,16,18-21,23,32,38H,7-10,14-15,17H2,1-6H3,(H,33,34);13-16,18-19,21,26,39H,5-12,17H2,1-4H3,(H,33,34);3*10-13,15-17,19,23,31H,4-9,14H2,1-3H3,(H,27,28);8-12,14-15,17,31H,4-7,13H2,1-3H3,(H,28,29);2*7-8,10-14,16,26,32H,3-6,9H2,1-2H3,(H,29,30);2*7-10,12-14,16,26,32H,3-6,11H2,1-2H3,(H,29,30)/t20-,21?,23?,27+;20-,21?,23?,27-;18-,19+,20-,21?,23?;18-,19?,21?;15-,16+,17-,23+;15-,16+,17-,23-;15-,16-,17+,23-;14-,15?,17?;13-,14?,16?,34+;13-,14?,16?,34-;13-,14?,16?,34+;13-,14?,16?,34-/m000011000000/s1
InChIKeyQTZBCHWYXCKJCM-HTLUMSDISA-N
XLogP49.14
TPSA1291.08 Ų
H-Bond Donors29
H-Bond Acceptors103
Rotatable Bonds85
Heavy Atoms429
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006038.40
LogP ≤ 549.14
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 10103

Analyze 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 160518588) is 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(C(C)(F)F)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCO[C@@H](C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCO[C@H](C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4C[C@@H](C)N[C@@H](C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@@H](O)[C@H](C)C3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@H](O)[C@@H](C)C3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc([C@@H]3CC[C@H](O)[C@H](C)C3)n2n1.C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1.[H]N=[S@@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@@](C)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.[H]N=[S@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@](C)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.
What is the InChIKey of 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is QTZBCHWYXCKJCM-HTLUMSDISA-N. The full InChI is InChI=1S/2C31H47N7O4.C29H44N8O3.C28H40F2N8O3.3C24H34N6O2.C23H29F2N5O2.4C22H27F3N6O2S/c2*1-20(19-41-7)34-29-32-16-26-24(14-25(38(26)35-29)21-8-10-23(39)11-9-21)22-15-33-37(17-22)31(5,6)28(40)36-12-13-42-27(18-36)30(2,3)4;1-18-14-35(15-19(2)32-18)27(39)29(4,5)36-16-22(12-31-36)24-11-25(21-7-9-23(38)10-8-21)37-26(24)13-30-28(34-37)33-20(3)17-40-6;1-18(17-41-26(29)30)33-27-31-15-24-22(13-23(38(24)34-27)19-5-7-21(39)8-6-19)20-14-32-37(16-20)28(2,3)25(40)36-11-9-35(4)10-12-36;3*1-15-9-17(7-8-23(15)31)21-10-20(18-11-26-29(13-18)19-5-4-6-19)22-12-25-24(28-30(21)22)27-16(2)14-32-3;1-14(13-32-3)28-22-27-12-20-18(16-8-9-26-21(10-16)23(2,24)25)11-19(30(20)29-22)15-4-6-17(31)7-5-15;2*1-13(9-22(23,24)25)29-21-28-12-20-18(15-7-17(11-27-10-15)34(2,26)33)8-19(31(20)30-21)14-3-5-16(32)6-4-14;2*1-13(11-22(23,24)25)29-21-28-12-19-17(15-7-8-27-20(9-15)34(2,26)33)10-18(31(19)30-21)14-3-5-16(32)6-4-14/h2*14-17,20-21,23,27,39H,8-13,18-19H2,1-7H3,(H,34,35);11-13,16,18-21,23,32,38H,7-10,14-15,17H2,1-6H3,(H,33,34);13-16,18-19,21,26,39H,5-12,17H2,1-4H3,(H,33,34);3*10-13,15-17,19,23,31H,4-9,14H2,1-3H3,(H,27,28);8-12,14-15,17,31H,4-7,13H2,1-3H3,(H,28,29);2*7-8,10-14,16,26,32H,3-6,9H2,1-2H3,(H,29,30);2*7-10,12-14,16,26,32H,3-6,11H2,1-2H3,(H,29,30)/t20-,21?,23?,27+;20-,21?,23?,27-;18-,19+,20-,21?,23?;18-,19?,21?;15-,16+,17-,23+;15-,16+,17-,23-;15-,16-,17+,23-;14-,15?,17?;13-,14?,16?,34+;13-,14?,16?,34-;13-,14?,16?,34+;13-,14?,16?,34-/m000011000000/s1.
What are the key properties of 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 6038.40 g/mol, XLogP of 49.14, 85 rotatable bonds, 29 hydrogen bond donors, and 103 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2S)-2-tert-butylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;(1S,2S,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1R,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;(1S,2R,4R)-4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylcyclohexan-1-ol;4-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 160518588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).