1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one

C126H151F16N27O10 — CID 167601338

IUPAC1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C(C)C)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cn4)C4CC4)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C(C)C)ncnc32)[C@@H](O)C1.CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2CC1CCN(CC(C)=O)C[C@@H]1O.CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2CC1CCN(CC(C)=O)C[C@@H]1O
InChIInChI=1S/C26H32F3N5O2.C25H29F4N5O2.C25H29F3N6O2.C25H31F3N6O2.C25H30F3N5O2/c1-17(2)34(13-19-4-6-21(7-5-19)26(27,28)29)25-22-9-11-33(24(22)30-16-31-25)14-20-8-10-32(12-18(3)35)15-23(20)36;1-3-33(11-17-4-6-19(7-5-17)25(27,28)29)23-22-20(26)13-34(24(22)31-15-30-23)12-18-8-9-32(10-16(2)35)14-21(18)36;1-16(35)11-32-8-6-17(22(36)14-32)12-33-9-7-21-23(33)30-15-31-24(21)34(20-4-5-20)13-19-3-2-18(10-29-19)25(26,27)28;1-16(2)34(11-18-4-6-20(7-5-18)25(26,27)28)24-22-23(29-14-30-24)33(15-31-22)12-19-8-9-32(10-17(3)35)13-21(19)36;1-3-32(13-18-4-6-20(7-5-18)25(26,27)28)23-21-9-11-33(24(21)30-16-29-23)14-19-8-10-31(12-17(2)34)15-22(19)35/h4-7,9,11,16-17,20,23,36H,8,10,12-15H2,1-3H3;4-7,13,15,18,21,36H,3,8-12,14H2,1-2H3;2-3,7,9-10,15,17,20,22,36H,4-6,8,11-14H2,1H3;4-7,14-16,19,21,36H,8-13H2,1-3H3;4-7,9,11,16,19,22,35H,3,8,10,12-15H2,1-2H3/t20?,23-;18?,21-;17?,22-;19?,21-;19?,22-/m00000/s1
InChIKeyJTWUMQQNUQWNQE-NBLQMTHWSA-N
MW2507.74 g/mol
LogP18.59
Rot. Bonds40

About 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one

1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one (PubChem CID 167601338) has the molecular formula C126H151F16N27O10 and a molecular weight of 2507.74 g/mol. Its IUPAC name is 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one
PubChem CID167601338
Molecular FormulaC126H151F16N27O10
Molecular Weight2507.74 g/mol
Exact Mass2506.19
IUPAC Name1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C(C)C)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cn4)C4CC4)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C(C)C)ncnc32)[C@@H](O)C1.CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2CC1CCN(CC(C)=O)C[C@@H]1O.CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2CC1CCN(CC(C)=O)C[C@@H]1O
InChIInChI=1S/C26H32F3N5O2.C25H29F4N5O2.C25H29F3N6O2.C25H31F3N6O2.C25H30F3N5O2/c1-17(2)34(13-19-4-6-21(7-5-19)26(27,28)29)25-22-9-11-33(24(22)30-16-31-25)14-20-8-10-32(12-18(3)35)15-23(20)36;1-3-33(11-17-4-6-19(7-5-17)25(27,28)29)23-22-20(26)13-34(24(22)31-15-30-23)12-18-8-9-32(10-16(2)35)14-21(18)36;1-16(35)11-32-8-6-17(22(36)14-32)12-33-9-7-21-23(33)30-15-31-24(21)34(20-4-5-20)13-19-3-2-18(10-29-19)25(26,27)28;1-16(2)34(11-18-4-6-20(7-5-18)25(26,27)28)24-22-23(29-14-30-24)33(15-31-22)12-19-8-9-32(10-17(3)35)13-21(19)36;1-3-32(13-18-4-6-20(7-5-18)25(26,27)28)23-21-9-11-33(24(21)30-16-29-23)14-19-8-10-31(12-17(2)34)15-22(19)35/h4-7,9,11,16-17,20,23,36H,8,10,12-15H2,1-3H3;4-7,13,15,18,21,36H,3,8-12,14H2,1-2H3;2-3,7,9-10,15,17,20,22,36H,4-6,8,11-14H2,1H3;4-7,14-16,19,21,36H,8-13H2,1-3H3;4-7,9,11,16,19,22,35H,3,8,10,12-15H2,1-2H3/t20?,23-;18?,21-;17?,22-;19?,21-;19?,22-/m00000/s1
InChIKeyJTWUMQQNUQWNQE-NBLQMTHWSA-N
XLogP18.59
TPSA398.23 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds40
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002507.74
LogP ≤ 518.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one with MolForge

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Related Compounds

9-[[3,5-Difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157615684
(7R)-7-[(2S)-butan-2-yl]-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-7-cyclopropyl-2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[(3,4-difluorophenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclohexane]-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-(4-methylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;methane
CID 157697202
N-[5-[(1-cyclopropylpiperidin-4-ylidene)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine;2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]ethanol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 158030610
2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pyrrolidin-1-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158064534
2-[2-[ethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158113581
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[5-(2-amino-5-methylpyrimidin-4-yl)-7H-cyclopenta[c]pyridin-3-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-cyclobutylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-piperidin-4-ylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
CID 158653200
N-[5-[[1-(2,2-difluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;3-[4-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperidin-1-yl]propan-1-ol;3-[4-[(1S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperidin-1-yl]propan-1-ol;3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methylidene]piperidin-1-yl]propan-1-ol;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 158913992
[6-[2-(3-Cyclopropylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methanol;4-[[6-[2-(3-cyclopropylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine;4-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine;[6-[2-(3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methanol;4-[[6-[2-(3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine;[6-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 158996209
7-[2-(3-Cyclopropylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine;1-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]ethanol;2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]propan-2-ol;7-[2-(3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine;6-[2-[3-(trideuteriomethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridine;7-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]imidazo[1,5-a]pyridine
CID 159236919
Bis(1-[4-(6-amino-5-methyl-3-pyridinyl)-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]ethanol);1-[4-(6-amino-5-methyl-3-pyridinyl)-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol;6-[1-[3-[4-(2-fluoroethyl)piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-propan-2-ylimidazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridine;bis(1-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]ethanol)
CID 159626269
4-[[6-[2-(3-Cyclopropylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine;4-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine;4-[[6-[2-(3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine;[6-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methanol;4-[[6-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine
CID 159948651
2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxan-4-ylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159981275

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one (CID 167601338) is 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C(C)C)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cn4)C4CC4)ncnc32)[C@@H](O)C1.CC(=O)CN1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C(C)C)ncnc32)[C@@H](O)C1.CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2CC1CCN(CC(C)=O)C[C@@H]1O.CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2CC1CCN(CC(C)=O)C[C@@H]1O.
What is the InChIKey of 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one?
The InChIKey is JTWUMQQNUQWNQE-NBLQMTHWSA-N. The full InChI is InChI=1S/C26H32F3N5O2.C25H29F4N5O2.C25H29F3N6O2.C25H31F3N6O2.C25H30F3N5O2/c1-17(2)34(13-19-4-6-21(7-5-19)26(27,28)29)25-22-9-11-33(24(22)30-16-31-25)14-20-8-10-32(12-18(3)35)15-23(20)36;1-3-33(11-17-4-6-19(7-5-17)25(27,28)29)23-22-20(26)13-34(24(22)31-15-30-23)12-18-8-9-32(10-16(2)35)14-21(18)36;1-16(35)11-32-8-6-17(22(36)14-32)12-33-9-7-21-23(33)30-15-31-24(21)34(20-4-5-20)13-19-3-2-18(10-29-19)25(26,27)28;1-16(2)34(11-18-4-6-20(7-5-18)25(26,27)28)24-22-23(29-14-30-24)33(15-31-22)12-19-8-9-32(10-17(3)35)13-21(19)36;1-3-32(13-18-4-6-20(7-5-18)25(26,27)28)23-21-9-11-33(24(21)30-16-29-23)14-19-8-10-31(12-17(2)34)15-22(19)35/h4-7,9,11,16-17,20,23,36H,8,10,12-15H2,1-3H3;4-7,13,15,18,21,36H,3,8-12,14H2,1-2H3;2-3,7,9-10,15,17,20,22,36H,4-6,8,11-14H2,1H3;4-7,14-16,19,21,36H,8-13H2,1-3H3;4-7,9,11,16,19,22,35H,3,8,10,12-15H2,1-2H3/t20?,23-;18?,21-;17?,22-;19?,21-;19?,22-/m00000/s1.
What are the key properties of 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one?
1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one has a molecular weight of 2507.74 g/mol, XLogP of 18.59, 40 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one;1-[(3R)-3-hydroxy-4-[[4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 167601338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).