6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide

C100H119F3N28O12 — CID 159329835

About 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide

6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide (PubChem CID 159329835) has the molecular formula C100H119F3N28O12 and a molecular weight of 1962.23 g/mol. Its IUPAC name is 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 159329835
• Molecular Formula: C100H119F3N28O12
• Molecular Weight: 1962.23 g/mol
• Exact Mass: 1960.95
• IUPAC Name: 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide
• SMILES: COC[C@@H](C)Oc1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(C(=O)NC23CC(C2)C3)n1.COC[C@@H](C)Oc1nc(C(=O)NC2CC2)nc(C2CCC(C3=NCc4ncccc43)CC2)n1.N#CC1(COc2cc(N3CCC(c4[nH]nc5ncccc45)CC3)nc(C(=O)NC34CC(C3)C4)n2)CC1.N#C[C@@H]1CC1COc1nc(C(=O)NC(CCO)C(F)(F)F)cc(N2CCC(COc3cnccc3N)CC2)n1
• InChI: InChI=1S/C26H28N8O2.C25H30F3N7O4.C25H31N7O3.C24H30N6O3/c27-14-25(5-6-25)15-36-20-10-19(29-23(30-20)24(35)31-26-11-16(12-26)13-26)34-8-3-17(4-9-34)21-18-2-1-7-28-22(18)33-32-21;26-25(27,28)21(4-8-36)33-23(37)19-10-22(34-24(32-19)39-14-17-9-16(17)11-29)35-6-2-15(3-7-35)13-38-20-12-31-5-1-18(20)30;1-15(14-34-2)35-20-10-19(27-23(28-20)24(33)29-25-11-16(12-25)13-25)32-8-5-17(6-9-32)21-18-4-3-7-26-22(18)31-30-21;1-14(13-32-2)33-24-29-21(28-22(30-24)23(31)27-17-9-10-17)16-7-5-15(6-8-16)20-18-4-3-11-25-19(18)12-26-20/h1-2,7,10,16-17H,3-6,8-9,11-13,15H2,(H,31,35)(H,28,32,33);1,5,10,12,15-17,21,36H,2-4,6-9,13-14H2,(H2,30,31)(H,33,37);3-4,7,10,15-17H,5-6,8-9,11-14H2,1-2H3,(H,29,33)(H,26,30,31);3-4,11,14-17H,5-10,12-13H2,1-2H3,(H,27,31)/t;16-,17?,21?;15-,16?,25?;14-,15?,16?/m.011/s1
• InChIKey: LEVKFDZXFYASTD-ZQTLKBBYSA-N
• XLogP: 11.10
• TPSA: 521.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1962.23
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide (CID 159329835) is 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(C(=O)NC23CC(C2)C3)n1.COC[C@@H](C)Oc1nc(C(=O)NC2CC2)nc(C2CCC(C3=NCc4ncccc43)CC2)n1.N#CC1(COc2cc(N3CCC(c4[nH]nc5ncccc45)CC3)nc(C(=O)NC34CC(C3)C4)n2)CC1.N#C[C@@H]1CC1COc1nc(C(=O)NC(CCO)C(F)(F)F)cc(N2CCC(COc3cnccc3N)CC2)n1.

What is the InChIKey of 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide?

The InChIKey is LEVKFDZXFYASTD-ZQTLKBBYSA-N. The full InChI is InChI=1S/C26H28N8O2.C25H30F3N7O4.C25H31N7O3.C24H30N6O3/c27-14-25(5-6-25)15-36-20-10-19(29-23(30-20)24(35)31-26-11-16(12-26)13-26)34-8-3-17(4-9-34)21-18-2-1-7-28-22(18)33-32-21;26-25(27,28)21(4-8-36)33-23(37)19-10-22(34-24(32-19)39-14-17-9-16(17)11-29)35-6-2-15(3-7-35)13-38-20-12-31-5-1-18(20)30;1-15(14-34-2)35-20-10-19(27-23(28-20)24(33)29-25-11-16(12-25)13-25)32-8-5-17(6-9-32)21-18-4-3-7-26-22(18)31-30-21;1-14(13-32-2)33-24-29-21(28-22(30-24)23(31)27-17-9-10-17)16-7-5-15(6-8-16)20-18-4-3-11-25-19(18)12-26-20/h1-2,7,10,16-17H,3-6,8-9,11-13,15H2,(H,31,35)(H,28,32,33);1,5,10,12,15-17,21,36H,2-4,6-9,13-14H2,(H2,30,31)(H,33,37);3-4,7,10,15-17H,5-6,8-9,11-14H2,1-2H3,(H,29,33)(H,26,30,31);3-4,11,14-17H,5-10,12-13H2,1-2H3,(H,27,31)/t;16-,17?,21?;15-,16?,25?;14-,15?,16?/m.011/s1.

What are the key properties of 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide?

6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide has a molecular weight of 1962.23 g/mol, XLogP of 11.10, 34 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-2-carboxamide;N-cyclopropyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)cyclohexyl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 159329835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).