3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide

C31H43N7O3 — CID 146604694

About 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide

3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide (PubChem CID 146604694) has the molecular formula C31H43N7O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide
• PubChem CID: 146604694
• Molecular Formula: C31H43N7O3
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.34
• IUPAC Name: 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(CCN4CCOCC4)c3)cc(N(C)C3CCC(N)CC3)c2)c(=O)[nH]1
• InChI: InChI=1S/C31H43N7O3/c1-21-14-22(2)35-31(40)29(21)19-33-30(39)24-15-23(16-28(17-24)36(3)27-6-4-26(32)5-7-27)25-18-34-38(20-25)9-8-37-10-12-41-13-11-37/h14-18,20,26-27H,4-13,19,32H2,1-3H3,(H,33,39)(H,35,40)
• InChIKey: CSKPVENRZTYUQV-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 121.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide?

The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide (CID 146604694) is 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide.

What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide?

The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide is Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(CCN4CCOCC4)c3)cc(N(C)C3CCC(N)CC3)c2)c(=O)[nH]1.

What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide?

The InChIKey is CSKPVENRZTYUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O3/c1-21-14-22(2)35-31(40)29(21)19-33-30(39)24-15-23(16-28(17-24)36(3)27-6-4-26(32)5-7-27)25-18-34-38(20-25)9-8-37-10-12-41-13-11-37/h14-18,20,26-27H,4-13,19,32H2,1-3H3,(H,33,39)(H,35,40).

What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide?

3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide has a molecular weight of 561.73 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146604694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).