3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C140H119F9N40O5 — CID 158590709

IUPAC3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)ccc1F.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)cc1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C#N)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2F)cc1.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1
InChIInChI=1S/C29H26FN9O.C29H25FN8O.C28H25N9O.C27H21F4N7O.C27H22F3N7O/c1-16-10-20(8-9-23(16)30)17(2)37-29(40)25-27(34-13-21(11-31)38-25)33-12-18-4-6-19(7-5-18)22-14-39(3)28-24(22)26(32)35-15-36-28;1-16-3-5-19(6-4-16)17(2)38-29(39)22-9-18(11-31)12-33-27(22)34-13-21-8-7-20(10-24(21)30)23-14-35-28-25(23)26(32)36-15-37-28;1-16-3-7-19(8-4-16)17(2)34-28(38)24-27(33-15-22(12-29)35-24)31-13-18-5-9-20(10-6-18)21-11-23-25(30)36-37-26(23)32-14-21;1-14-2-7-19(10-22(14)28)36-26(39)21-9-18(27(29,30)31)13-35-24(21)33-11-15-3-5-16(6-4-15)17-8-20-23(32)37-38-25(20)34-12-17;1-15-2-8-19(9-3-15)37-26(38)20-10-18(27(28,29)30)12-33-24(20)32-11-16-4-6-17(7-5-16)21-13-34-25-22(21)23(31)35-14-36-25/h4-10,13-15,17H,12H2,1-3H3,(H,33,34)(H,37,40)(H2,32,35,36);3-10,12,14-15,17H,13H2,1-2H3,(H,33,34)(H,38,39)(H3,32,35,36,37);3-11,14-15,17H,13H2,1-2H3,(H,31,33)(H,34,38)(H3,30,32,36,37);2-10,12-13H,11H2,1H3,(H,33,35)(H,36,39)(H3,32,34,37,38);2-10,12-14H,11H2,1H3,(H,32,33)(H,37,38)(H3,31,34,35,36)/t3*17-;;/m000../s1
InChIKeyHUKHCUGZYFZSOI-GEBLSEACSA-N
MW2612.75 g/mol
LogP25.46
Rot. Bonds33

About 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 158590709) has the molecular formula C140H119F9N40O5 and a molecular weight of 2612.75 g/mol. Its IUPAC name is 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID158590709
Molecular FormulaC140H119F9N40O5
Molecular Weight2612.75 g/mol
Exact Mass2611.01
IUPAC Name3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)ccc1F.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)cc1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C#N)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2F)cc1.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1
InChIInChI=1S/C29H26FN9O.C29H25FN8O.C28H25N9O.C27H21F4N7O.C27H22F3N7O/c1-16-10-20(8-9-23(16)30)17(2)37-29(40)25-27(34-13-21(11-31)38-25)33-12-18-4-6-19(7-5-18)22-14-39(3)28-24(22)26(32)35-15-36-28;1-16-3-5-19(6-4-16)17(2)38-29(39)22-9-18(11-31)12-33-27(22)34-13-21-8-7-20(10-24(21)30)23-14-35-28-25(23)26(32)36-15-37-28;1-16-3-7-19(8-4-16)17(2)34-28(38)24-27(33-15-22(12-29)35-24)31-13-18-5-9-20(10-6-18)21-11-23-25(30)36-37-26(23)32-14-21;1-14-2-7-19(10-22(14)28)36-26(39)21-9-18(27(29,30)31)13-35-24(21)33-11-15-3-5-16(6-4-15)17-8-20-23(32)37-38-25(20)34-12-17;1-15-2-8-19(9-3-15)37-26(38)20-10-18(27(28,29)30)12-33-24(20)32-11-16-4-6-17(7-5-16)21-13-34-25-22(21)23(31)35-14-36-25/h4-10,13-15,17H,12H2,1-3H3,(H,33,34)(H,37,40)(H2,32,35,36);3-10,12,14-15,17H,13H2,1-2H3,(H,33,34)(H,38,39)(H3,32,35,36,37);3-11,14-15,17H,13H2,1-2H3,(H,31,33)(H,34,38)(H3,30,32,36,37);2-10,12-13H,11H2,1H3,(H,33,35)(H,36,39)(H3,32,34,37,38);2-10,12-14H,11H2,1H3,(H,32,33)(H,37,38)(H3,31,34,35,36)/t3*17-;;/m000../s1
InChIKeyHUKHCUGZYFZSOI-GEBLSEACSA-N
XLogP25.46
TPSA694.34 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002612.75
LogP ≤ 525.46
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1036

Analyze 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

US10030016, Example 37
CID 68161567
3-[[4-(3-benzamido-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
CID 68161570
4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;3-[3-(dimethylamino)propylamino]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 89905037
3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91231290
3-[7-(difluoromethyl)-6-[1-[2-[[3-[6-[1-methyl-5-[[4-[2-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrazol-1-yl]methyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)indazole-5-carbonyl]amino]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)indazole-5-carboxamide
CID 132181733
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137387422
[6-[5-[4-[1-[2-[[2-[2-(3,3-difluoroazetidine-1-carbonyl)imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]pyrazol-4-yl]anilino]-1,2,4-triazin-3-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 137387443
6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 137387849
3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)pyridin-2-yl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
CID 137419659
3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-[(1S)-1-[3-[5-[[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2,3-difluorophenyl]-4-fluorophenyl]ethyl]-6-cyanopyrazine-2-carboxamide
CID 137419660
N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145034165
N-[5-[6-fluoro-7-[4-[2-[6-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-pyridinyl]-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145034654

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 158590709) is 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)ccc1F.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)cc1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C#N)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2F)cc1.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is HUKHCUGZYFZSOI-GEBLSEACSA-N. The full InChI is InChI=1S/C29H26FN9O.C29H25FN8O.C28H25N9O.C27H21F4N7O.C27H22F3N7O/c1-16-10-20(8-9-23(16)30)17(2)37-29(40)25-27(34-13-21(11-31)38-25)33-12-18-4-6-19(7-5-18)22-14-39(3)28-24(22)26(32)35-15-36-28;1-16-3-5-19(6-4-16)17(2)38-29(39)22-9-18(11-31)12-33-27(22)34-13-21-8-7-20(10-24(21)30)23-14-35-28-25(23)26(32)36-15-37-28;1-16-3-7-19(8-4-16)17(2)34-28(38)24-27(33-15-22(12-29)35-24)31-13-18-5-9-20(10-6-18)21-11-23-25(30)36-37-26(23)32-14-21;1-14-2-7-19(10-22(14)28)36-26(39)21-9-18(27(29,30)31)13-35-24(21)33-11-15-3-5-16(6-4-15)17-8-20-23(32)37-38-25(20)34-12-17;1-15-2-8-19(9-3-15)37-26(38)20-10-18(27(28,29)30)12-33-24(20)32-11-16-4-6-17(7-5-16)21-13-34-25-22(21)23(31)35-14-36-25/h4-10,13-15,17H,12H2,1-3H3,(H,33,34)(H,37,40)(H2,32,35,36);3-10,12,14-15,17H,13H2,1-2H3,(H,33,34)(H,38,39)(H3,32,35,36,37);3-11,14-15,17H,13H2,1-2H3,(H,31,33)(H,34,38)(H3,30,32,36,37);2-10,12-13H,11H2,1H3,(H,33,35)(H,36,39)(H3,32,34,37,38);2-10,12-14H,11H2,1H3,(H,32,33)(H,37,38)(H3,31,34,35,36)/t3*17-;;/m000../s1.
What are the key properties of 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 2612.75 g/mol, XLogP of 25.46, 33 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]methylamino]-5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide;2-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 158590709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).