3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide

C139H120F5N47O5 — CID 157230421

IUPAC3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3ccn4ncnc(N)c34)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)nc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4n3)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2N[C@H](C)c2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1F
InChIInChI=1S/C29H26FN9O.2C28H24FN9O.2C27H23FN10O/c1-15-4-5-20(11-24(15)30)17(3)36-29(40)25-28(34-14-22(12-31)37-25)35-16(2)18-6-8-19(9-7-18)21-10-23-26(32)38-39-27(23)33-13-21;1-15-3-6-19(9-22(15)29)16(2)37-28(39)24-27(33-12-20(10-30)38-24)32-11-17-4-7-18(8-5-17)21-13-34-26-23(21)25(31)35-14-36-26;1-16-3-6-20(11-23(16)29)17(2)36-28(39)24-27(33-14-21(12-30)37-24)32-13-18-4-7-19(8-5-18)22-9-10-38-25(22)26(31)34-15-35-38;1-14-3-6-18(9-20(14)28)15(2)34-27(39)23-25(32-12-19(10-29)35-23)31-11-16-4-7-17(8-5-16)21-13-33-26-22(36-21)24(30)37-38-26;1-14-3-5-17(8-21(14)28)15(2)35-27(39)23-26(34-13-19(9-29)36-23)32-11-16-4-6-22(31-10-16)18-7-20-24(30)37-38-25(20)33-12-18/h4-11,13-14,16-17H,1-3H3,(H,34,35)(H,36,40)(H3,32,33,38,39);3-9,12-14,16H,11H2,1-2H3,(H,32,33)(H,37,39)(H3,31,34,35,36);3-11,14-15,17H,13H2,1-2H3,(H,32,33)(H,36,39)(H2,31,34,35);3-9,12-13,15H,11H2,1-2H3,(H,31,32)(H,34,39)(H3,30,33,37,38);3-8,10,12-13,15H,11H2,1-2H3,(H,32,34)(H,35,39)(H3,30,33,37,38)/t16-,17+;16-;17-;2*15-/m10000/s1
InChIKeyAUAPBWMFLRSCQM-MFRNEUFRSA-N
MW2623.80 g/mol
LogP21.22
Rot. Bonds35

About 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 157230421) has the molecular formula C139H120F5N47O5 and a molecular weight of 2623.80 g/mol. Its IUPAC name is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide
PubChem CID157230421
Molecular FormulaC139H120F5N47O5
Molecular Weight2623.80 g/mol
Exact Mass2622.05
IUPAC Name3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3ccn4ncnc(N)c34)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)nc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4n3)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2N[C@H](C)c2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1F
InChIInChI=1S/C29H26FN9O.2C28H24FN9O.2C27H23FN10O/c1-15-4-5-20(11-24(15)30)17(3)36-29(40)25-28(34-14-22(12-31)37-25)35-16(2)18-6-8-19(9-7-18)21-10-23-26(32)38-39-27(23)33-13-21;1-15-3-6-19(9-22(15)29)16(2)37-28(39)24-27(33-12-20(10-30)38-24)32-11-17-4-7-18(8-5-17)21-13-34-26-23(21)25(31)35-14-36-26;1-16-3-6-20(11-23(16)29)17(2)36-28(39)24-27(33-14-21(12-30)37-24)32-13-18-4-7-19(8-5-18)22-9-10-38-25(22)26(31)34-15-35-38;1-14-3-6-18(9-20(14)28)15(2)34-27(39)23-25(32-12-19(10-29)35-23)31-11-16-4-7-17(8-5-16)21-13-33-26-22(36-21)24(30)37-38-26;1-14-3-5-17(8-21(14)28)15(2)35-27(39)23-26(34-13-19(9-29)36-23)32-11-16-4-6-22(31-10-16)18-7-20-24(30)37-38-25(20)33-12-18/h4-11,13-14,16-17H,1-3H3,(H,34,35)(H,36,40)(H3,32,33,38,39);3-9,12-14,16H,11H2,1-2H3,(H,32,33)(H,37,39)(H3,31,34,35,36);3-11,14-15,17H,13H2,1-2H3,(H,32,33)(H,36,39)(H2,31,34,35);3-9,12-13,15H,11H2,1-2H3,(H,31,32)(H,34,39)(H3,30,33,37,38);3-8,10,12-13,15H,11H2,1-2H3,(H,32,34)(H,35,39)(H3,30,33,37,38)/t16-,17+;16-;17-;2*15-/m10000/s1
InChIKeyAUAPBWMFLRSCQM-MFRNEUFRSA-N
XLogP21.22
TPSA805.85 Ų
H-Bond Donors19
H-Bond Acceptors43
Rotatable Bonds35
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002623.80
LogP ≤ 521.22
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1043

Analyze 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

US10030016, Example 182
CID 52931720
US10030016, Example 32
CID 52931829
US10030016, Example 25
CID 52931888
US10030016, Example 413
CID 52931891
US10030016, Example 415
CID 67086146
(S)-3-((4-(3-amino-1H-pyrazolo[3,4-b]pyridin-5-yl)cyclohexyl)methylamino)-6-cyano-N-(1-(3,4-difluorophenyl)ethyl)pyrazine-2-carboxamide
CID 67086185
US10030016, Example 62
CID 67086218
3-((R)-1-(4-(3-amino-1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl)ethylamino)-6-cyano-N-((S)-1-(3,4-difluorophenyl)ethyl)pyrazine-2-carboxamide
CID 67086335
US10030016, Example 420
CID 68160331
US10030016, Example 421
CID 68160532
US10030016, Example 29
CID 68160627
US10030016, Example 58
CID 68160647

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide (CID 157230421) is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide is Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3ccn4ncnc(N)c34)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4c3)nc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2NCc2ccc(-c3cnc4n[nH]c(N)c4n3)cc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2nc(C#N)cnc2N[C@H](C)c2ccc(-c3cnc4n[nH]c(N)c4c3)cc2)cc1F.
What is the InChIKey of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is AUAPBWMFLRSCQM-MFRNEUFRSA-N. The full InChI is InChI=1S/C29H26FN9O.2C28H24FN9O.2C27H23FN10O/c1-15-4-5-20(11-24(15)30)17(3)36-29(40)25-28(34-14-22(12-31)37-25)35-16(2)18-6-8-19(9-7-18)21-10-23-26(32)38-39-27(23)33-13-21;1-15-3-6-19(9-22(15)29)16(2)37-28(39)24-27(33-12-20(10-30)38-24)32-11-17-4-7-18(8-5-17)21-13-34-26-23(21)25(31)35-14-36-26;1-16-3-6-20(11-23(16)29)17(2)36-28(39)24-27(33-14-21(12-30)37-24)32-13-18-4-7-19(8-5-18)22-9-10-38-25(22)26(31)34-15-35-38;1-14-3-6-18(9-20(14)28)15(2)34-27(39)23-25(32-12-19(10-29)35-23)31-11-16-4-7-17(8-5-16)21-13-33-26-22(36-21)24(30)37-38-26;1-14-3-5-17(8-21(14)28)15(2)35-27(39)23-26(34-13-19(9-29)36-23)32-11-16-4-6-22(31-10-16)18-7-20-24(30)37-38-25(20)33-12-18/h4-11,13-14,16-17H,1-3H3,(H,34,35)(H,36,40)(H3,32,33,38,39);3-9,12-14,16H,11H2,1-2H3,(H,32,33)(H,37,39)(H3,31,34,35,36);3-11,14-15,17H,13H2,1-2H3,(H,32,33)(H,36,39)(H2,31,34,35);3-9,12-13,15H,11H2,1-2H3,(H,31,32)(H,34,39)(H3,30,33,37,38);3-8,10,12-13,15H,11H2,1-2H3,(H,32,34)(H,35,39)(H3,30,33,37,38)/t16-,17+;16-;17-;2*15-/m10000/s1.
What are the key properties of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide?
3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 2623.80 g/mol, XLogP of 21.22, 35 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 157230421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).