4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide

C27H34F2N6O4 — CID 76674557

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide (PubChem CID 76674557) has the molecular formula C27H34F2N6O4 and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide
• PubChem CID: 76674557
• Molecular Formula: C27H34F2N6O4
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.26
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCCCC2O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C27H34F2N6O4/c1-34-20-14-30-26(33-23(20)35(17-7-3-4-8-17)15-27(28,29)25(34)38)32-19-12-11-16(13-22(19)39-2)24(37)31-18-9-5-6-10-21(18)36/h11-14,17-18,21,36H,3-10,15H2,1-2H3,(H,31,37)(H,30,32,33)
• InChIKey: GEPCUXXYJLOHKO-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide (CID 76674557) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide is COc1cc(C(=O)NC2CCCCC2O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide?

The InChIKey is GEPCUXXYJLOHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O4/c1-34-20-14-30-26(33-23(20)35(17-7-3-4-8-17)15-27(28,29)25(34)38)32-19-12-11-16(13-22(19)39-2)24(37)31-18-9-5-6-10-21(18)36/h11-14,17-18,21,36H,3-10,15H2,1-2H3,(H,31,37)(H,30,32,33).

What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide has a molecular weight of 544.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide is sourced from PubChem (CID 76674557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).