5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C32H34ClN7O3 — CID 146173083

About 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146173083) has the molecular formula C32H34ClN7O3 and a molecular weight of 600.12 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 146173083
• Molecular Formula: C32H34ClN7O3
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.24
• IUPAC Name: 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(-c3cnc4c(cnn4C4CCCCO4)c3)c3ccccc32)CC1
• InChI: InChI=1S/C32H34ClN7O3/c1-20-26(15-23(33)17-34-20)31(41)37-24-11-9-21(10-12-24)19-38-27-6-2-3-7-28(27)39(32(38)42)25-14-22-16-36-40(30(22)35-18-25)29-8-4-5-13-43-29/h2-3,6-7,14-18,21,24,29H,4-5,8-13,19H2,1H3,(H,37,41)
• InChIKey: SABIFFZDQQUBKJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 108.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146173083) is 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(-c3cnc4c(cnn4C4CCCCO4)c3)c3ccccc32)CC1.

What is the InChIKey of 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is SABIFFZDQQUBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O3/c1-20-26(15-23(33)17-34-20)31(41)37-24-11-9-21(10-12-24)19-38-27-6-2-3-7-28(27)39(32(38)42)25-14-22-16-36-40(30(22)35-18-25)29-8-4-5-13-43-29/h2-3,6-7,14-18,21,24,29H,4-5,8-13,19H2,1H3,(H,37,41).

What are the key properties of 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 600.12 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methyl-N-[4-[[3-[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146173083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).