4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide

C27H31N9O3 — CID 126683794

About 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide

4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide (PubChem CID 126683794) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 126683794
• Molecular Formula: C27H31N9O3
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.25
• IUPAC Name: 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide
• SMILES: COc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC56CC(C5)[C@H]6C)n4)CC3)c12
• InChI: InChI=1S/C27H31N9O3/c1-14-18-10-27(14,11-18)33-24(37)23-30-25(32-26(31-23)39-13-17-9-16(17)12-28)36-7-4-15(5-8-36)21-20-19(38-2)3-6-29-22(20)35-34-21/h3,6,14-18H,4-5,7-11,13H2,1-2H3,(H,33,37)(H,29,34,35)/t14-,16+,17-,18?,27?/m1/s1
• InChIKey: ZRQWPTBVXAWEFP-FMBBDNBHSA-N
• XLogP: 2.60
• TPSA: 154.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide (CID 126683794) is 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide is COc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC56CC(C5)[C@H]6C)n4)CC3)c12.

What is the InChIKey of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide?

The InChIKey is ZRQWPTBVXAWEFP-FMBBDNBHSA-N. The full InChI is InChI=1S/C27H31N9O3/c1-14-18-10-27(14,11-18)33-24(37)23-30-25(32-26(31-23)39-13-17-9-16(17)12-28)36-7-4-15(5-8-36)21-20-19(38-2)3-6-29-22(20)35-34-21/h3,6,14-18H,4-5,7-11,13H2,1-2H3,(H,33,37)(H,29,34,35)/t14-,16+,17-,18?,27?/m1/s1.

What are the key properties of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide?

4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 126683794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).