3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H34ClN7O2 — CID 68683728

About 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 68683728) has the molecular formula C26H34ClN7O2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 68683728
• Molecular Formula: C26H34ClN7O2
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.25
• IUPAC Name: 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NCCN4CCCC4)cc3Cl)ncc21
• InChI: InChI=1S/C26H34ClN7O2/c1-32-22-17-29-26(31-24(22)34(14-10-23(32)35)19-6-2-3-7-19)30-21-9-8-18(16-20(21)27)25(36)28-11-15-33-12-4-5-13-33/h8-9,16-17,19H,2-7,10-15H2,1H3,(H,28,36)(H,29,30,31)
• InChIKey: VSOIGXOBKITACA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 68683728) is 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

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

The canonical SMILES for 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is CN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NCCN4CCCC4)cc3Cl)ncc21.

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

The InChIKey is VSOIGXOBKITACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O2/c1-32-22-17-29-26(31-24(22)34(14-10-23(32)35)19-6-2-3-7-19)30-21-9-8-18(16-20(21)27)25(36)28-11-15-33-12-4-5-13-33/h8-9,16-17,19H,2-7,10-15H2,1H3,(H,28,36)(H,29,30,31).

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

3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 512.06 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 68683728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).