4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one

C103H119F3N30O11 — CID 159164436

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one (PubChem CID 159164436) has the molecular formula C103H119F3N30O11 and a molecular weight of 2010.28 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one
• PubChem CID: 159164436
• Molecular Formula: C103H119F3N30O11
• Molecular Weight: 2010.28 g/mol
• Exact Mass: 2008.96
• IUPAC Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one
• SMILES: C[C@H](CO)CC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2CC2(F)F)n1.C[C@H](CO)NC(=O)c1nc(OCC2CC2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC56CC(C5)C6)n4)CC3)c2)c1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC23CC(C2)C3)cc(N2CCC(c3[nH]nc4ncccc34)C(F)C2)n1
• InChI: InChI=1S/C29H34N10O3.C27H28FN7O2.C24H28F2N6O3.C23H29N7O3/c1-38-13-22(33-16-38)20-7-23(24(31)32-12-20)41-14-17-2-4-39(5-3-17)27-34-25(26(40)37-29-8-18(9-29)10-29)35-28(36-27)42-15-21-6-19(21)11-30;28-20-13-35(5-3-18(20)24-19-2-1-4-30-25(19)34-33-24)23-7-21(22(36)11-27-8-15(9-27)10-27)31-26(32-23)37-14-17-6-16(17)12-29;1-14(12-33)9-19(34)18-10-20(29-23(28-18)35-13-16-11-24(16,25)26)32-7-4-15(5-8-32)21-17-3-2-6-27-22(17)31-30-21;1-14(12-31)26-21(32)20-27-22(29-23(28-20)33-13-15-4-5-15)30-9-6-16(7-10-30)18-11-25-19-17(18)3-2-8-24-19/h7,12-13,16-19,21H,2-6,8-10,14-15H2,1H3,(H2,31,32)(H,37,40);1-2,4,7,15-18,20H,3,5-6,8-11,13-14H2,(H,30,33,34);2-3,6,10,14-16,33H,4-5,7-9,11-13H2,1H3,(H,27,30,31);2-3,8,11,14-16,31H,4-7,9-10,12-13H2,1H3,(H,24,25)(H,26,32)/t18?,19-,21+,29?;15?,16-,17+,18?,20?,27?;14-,16?;14-/m0001/s1
• InChIKey: KKWWOARRVZCKNU-IPYHZWMYSA-N
• XLogP: 11.76
• TPSA: 536.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.28
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one?

The IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one (CID 159164436) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one.

What is the SMILES notation for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one?

The canonical SMILES for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one is C[C@H](CO)CC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2CC2(F)F)n1.C[C@H](CO)NC(=O)c1nc(OCC2CC2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC56CC(C5)C6)n4)CC3)c2)c1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC23CC(C2)C3)cc(N2CCC(c3[nH]nc4ncccc34)C(F)C2)n1.

What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one?

The InChIKey is KKWWOARRVZCKNU-IPYHZWMYSA-N. The full InChI is InChI=1S/C29H34N10O3.C27H28FN7O2.C24H28F2N6O3.C23H29N7O3/c1-38-13-22(33-16-38)20-7-23(24(31)32-12-20)41-14-17-2-4-39(5-3-17)27-34-25(26(40)37-29-8-18(9-29)10-29)35-28(36-27)42-15-21-6-19(21)11-30;28-20-13-35(5-3-18(20)24-19-2-1-4-30-25(19)34-33-24)23-7-21(22(36)11-27-8-15(9-27)10-27)31-26(32-23)37-14-17-6-16(17)12-29;1-14(12-33)9-19(34)18-10-20(29-23(28-18)35-13-16-11-24(16,25)26)32-7-4-15(5-8-32)21-17-3-2-6-27-22(17)31-30-21;1-14(12-31)26-21(32)20-27-22(29-23(28-20)33-13-15-4-5-15)30-9-6-16(7-10-30)18-11-25-19-17(18)3-2-8-24-19/h7,12-13,16-19,21H,2-6,8-10,14-15H2,1H3,(H2,31,32)(H,37,40);1-2,4,7,15-18,20H,3,5-6,8-11,13-14H2,(H,30,33,34);2-3,6,10,14-16,33H,4-5,7-9,11-13H2,1H3,(H,27,30,31);2-3,8,11,14-16,31H,4-7,9-10,12-13H2,1H3,(H,24,25)(H,26,32)/t18?,19-,21+,29?;15?,16-,17+,18?,20?,27?;14-,16?;14-/m0001/s1.

What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one?

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one has a molecular weight of 2010.28 g/mol, XLogP of 11.76, 35 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide;cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-(cyclopropylmethoxy)-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 159164436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).