2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C26H30N8O3 — CID 121409557

About 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409557) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 121409557
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: N#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC2(CO)CCC2)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
• InChI: InChI=1S/C26H30N8O3/c27-13-17-11-18(17)14-37-25-29-20(24(36)31-26(15-35)6-2-7-26)12-21(30-25)34-9-4-16(5-10-34)22-19-3-1-8-28-23(19)33-32-22/h1,3,8,12,16-18,35H,2,4-7,9-11,14-15H2,(H,31,36)(H,28,32,33)/t17-,18+/m0/s1
• InChIKey: SGYKMGLXGNUESV-ZWKOTPCHSA-N
• XLogP: 2.32
• TPSA: 152.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409557) is 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is N#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC2(CO)CCC2)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.

What is the InChIKey of 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is SGYKMGLXGNUESV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H30N8O3/c27-13-17-11-18(17)14-37-25-29-20(24(36)31-26(15-35)6-2-7-26)12-21(30-25)34-9-4-16(5-10-34)22-19-3-1-8-28-23(19)33-32-22/h1,3,8,12,16-18,35H,2,4-7,9-11,14-15H2,(H,31,36)(H,28,32,33)/t17-,18+/m0/s1.

What are the key properties of 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).