1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

C130H186F3N25O17 — CID 159600716

IUPAC1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCCCCCc1nc(-c2cccc(OCC(O)CNC)c2)nc(N[C@@H]2CCOC2)c1C.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCC(N4CCOCC4)CC3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CC[C@@H](OC)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CC[C@H](N(C)C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1
InChIInChI=1S/C29H43N5O4.C26H32F3N7O3.C26H39N5O3.C25H36N4O4.C24H36N4O3/c1-21-27(16-22-8-13-37-19-22)31-28(23-4-3-5-26(17-23)38-20-25(35)18-30-2)32-29(21)34-9-6-24(7-10-34)33-11-14-36-15-12-33;1-16-21(10-17-6-9-38-14-17)31-23(18-4-3-5-20(11-18)39-15-19(37)12-30-2)32-24(16)35-7-8-36-22(13-35)33-34-25(36)26(27,28)29;1-18-24(12-19-9-11-33-16-19)28-25(29-26(18)31-10-8-21(15-31)30(3)4)20-6-5-7-23(13-20)34-17-22(32)14-27-2;1-17-23(11-18-8-10-32-15-18)27-24(28-25(17)29-9-7-22(14-29)31-3)19-5-4-6-21(12-19)33-16-20(30)13-26-2;1-4-5-6-10-22-17(2)23(26-19-11-12-30-15-19)28-24(27-22)18-8-7-9-21(13-18)31-16-20(29)14-25-3/h3-5,17,22,24-25,30,35H,6-16,18-20H2,1-2H3;3-5,11,17,19,30,37H,6-10,12-15H2,1-2H3;5-7,13,19,21-22,27,32H,8-12,14-17H2,1-4H3;4-6,12,18,20,22,26,30H,7-11,13-16H2,1-3H3;7-9,13,19-20,25,29H,4-6,10-12,14-16H2,1-3H3,(H,26,27,28)/t22-,25?;17-,19?;19-,21-,22?;18-,20?,22+;19-,20?/m00001/s1
InChIKeyMLLBTBPRLCRQNT-JIDJWQBESA-N
MW2428.07 g/mol
LogP12.60
Rot. Bonds51

About 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 159600716) has the molecular formula C130H186F3N25O17 and a molecular weight of 2428.07 g/mol. Its IUPAC name is 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID159600716
Molecular FormulaC130H186F3N25O17
Molecular Weight2428.07 g/mol
Exact Mass2426.44
IUPAC Name1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCCCCCc1nc(-c2cccc(OCC(O)CNC)c2)nc(N[C@@H]2CCOC2)c1C.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCC(N4CCOCC4)CC3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CC[C@@H](OC)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CC[C@H](N(C)C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1
InChIInChI=1S/C29H43N5O4.C26H32F3N7O3.C26H39N5O3.C25H36N4O4.C24H36N4O3/c1-21-27(16-22-8-13-37-19-22)31-28(23-4-3-5-26(17-23)38-20-25(35)18-30-2)32-29(21)34-9-6-24(7-10-34)33-11-14-36-15-12-33;1-16-21(10-17-6-9-38-14-17)31-23(18-4-3-5-20(11-18)39-15-19(37)12-30-2)32-24(16)35-7-8-36-22(13-35)33-34-25(36)26(27,28)29;1-18-24(12-19-9-11-33-16-19)28-25(29-26(18)31-10-8-21(15-31)30(3)4)20-6-5-7-23(13-20)34-17-22(32)14-27-2;1-17-23(11-18-8-10-32-15-18)27-24(28-25(17)29-9-7-22(14-29)31-3)19-5-4-6-21(12-19)33-16-20(30)13-26-2;1-4-5-6-10-22-17(2)23(26-19-11-12-30-15-19)28-24(27-22)18-8-7-9-21(13-18)31-16-20(29)14-25-3/h3-5,17,22,24-25,30,35H,6-16,18-20H2,1-2H3;3-5,11,17,19,30,37H,6-10,12-15H2,1-2H3;5-7,13,19,21-22,27,32H,8-12,14-17H2,1-4H3;4-6,12,18,20,22,26,30H,7-11,13-16H2,1-3H3;7-9,13,19-20,25,29H,4-6,10-12,14-16H2,1-3H3,(H,26,27,28)/t22-,25?;17-,19?;19-,21-,22?;18-,20?,22+;19-,20?/m00001/s1
InChIKeyMLLBTBPRLCRQNT-JIDJWQBESA-N
XLogP12.60
TPSA463.14 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds51
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002428.07
LogP ≤ 512.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 149071597
4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157116905
(2R)-1-amino-3-[3-[(2R)-3-amino-2-hydroxypropoxy]-5-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propan-2-ol;1-amino-3-[3-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-5-(trifluoromethoxy)phenoxy]propan-2-ol;1-[3-methoxy-5-[3-methyl-4-[methyl(oxan-4-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenoxy]propan-2-ol
CID 157813002
2-cyclopropyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(1S,4S)-5-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-(1-methylcyclopropyl)oxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
CID 157935057
1-[3-[4-(2-amino-3-pyridinyl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(oxolan-3-ylmethyl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 159473722
2-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-2-ol;2-methyl-1-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-2-ol;trans-(1R,3R)-3-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclopentan-1-ol;bis(4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol);3-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]cyclobutan-1-ol;4-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxycyclohexan-1-ol
CID 160284052
1-Tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;2-[[9-ethyl-6-(3-fluoroanilino)purin-2-yl]amino]-2-methylpropan-1-ol;2-[[9-ethyl-6-[4-[2-(2-methoxyethylamino)ethoxy]anilino]purin-2-yl]amino]-2-methylpropan-1-ol;4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol;7-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 160587840
8-(3,3-difluoropyrrolidin-1-yl)-3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazine;(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ol;3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-pyrrolidin-1-ylimidazo[1,2-b]pyridazine;3-(3,4-dimethoxyphenyl)-8-[(3R)-3-fluoropyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazine
CID 161615472
3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 162030238
3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 162161168
1-[3-[4-[2-[2-[[6-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol
CID 162575240
1-amino-3-[3-[4-[[1-[1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(2H-tetrazol-5-ylmethylamino)pyrazolo[5,4-b]pyridin-1-yl]ethyl]pyridin-1-ium-4-yl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propan-2-ol
CID 123396420

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 159600716) is 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is CCCCCc1nc(-c2cccc(OCC(O)CNC)c2)nc(N[C@@H]2CCOC2)c1C.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCC(N4CCOCC4)CC3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CC[C@@H](OC)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CC[C@H](N(C)C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1.
What is the InChIKey of 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is MLLBTBPRLCRQNT-JIDJWQBESA-N. The full InChI is InChI=1S/C29H43N5O4.C26H32F3N7O3.C26H39N5O3.C25H36N4O4.C24H36N4O3/c1-21-27(16-22-8-13-37-19-22)31-28(23-4-3-5-26(17-23)38-20-25(35)18-30-2)32-29(21)34-9-6-24(7-10-34)33-11-14-36-15-12-33;1-16-21(10-17-6-9-38-14-17)31-23(18-4-3-5-20(11-18)39-15-19(37)12-30-2)32-24(16)35-7-8-36-22(13-35)33-34-25(36)26(27,28)29;1-18-24(12-19-9-11-33-16-19)28-25(29-26(18)31-10-8-21(15-31)30(3)4)20-6-5-7-23(13-20)34-17-22(32)14-27-2;1-17-23(11-18-8-10-32-15-18)27-24(28-25(17)29-9-7-22(14-29)31-3)19-5-4-6-21(12-19)33-16-20(30)13-26-2;1-4-5-6-10-22-17(2)23(26-19-11-12-30-15-19)28-24(27-22)18-8-7-9-21(13-18)31-16-20(29)14-25-3/h3-5,17,22,24-25,30,35H,6-16,18-20H2,1-2H3;3-5,11,17,19,30,37H,6-10,12-15H2,1-2H3;5-7,13,19,21-22,27,32H,8-12,14-17H2,1-4H3;4-6,12,18,20,22,26,30H,7-11,13-16H2,1-3H3;7-9,13,19-20,25,29H,4-6,10-12,14-16H2,1-3H3,(H,26,27,28)/t22-,25?;17-,19?;19-,21-,22?;18-,20?,22+;19-,20?/m00001/s1.
What are the key properties of 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 2428.07 g/mol, XLogP of 12.60, 51 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 159600716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).