4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H39N7O3 — CID 118362087

About 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 118362087) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 118362087
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
• InChI: InChI=1S/C28H39N7O3/c1-32-14-11-20(12-15-32)30-27(37)19-9-10-22(24(17-19)38-4)34(3)28-29-18-23-26(31-28)35(21-7-5-6-8-21)16-13-25(36)33(23)2/h9-10,17-18,20-21H,5-8,11-16H2,1-4H3,(H,30,37)
• InChIKey: UIMOJAKSOVYYGG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 118362087) is 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C.

What is the InChIKey of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is UIMOJAKSOVYYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-32-14-11-20(12-15-32)30-27(37)19-9-10-22(24(17-19)38-4)34(3)28-29-18-23-26(31-28)35(21-7-5-6-8-21)16-13-25(36)33(23)2/h9-10,17-18,20-21H,5-8,11-16H2,1-4H3,(H,30,37).

What are the key properties of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 521.67 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 118362087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).