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

C27H32F5N7O3 — CID 25253527

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

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide (PubChem CID 25253527) has the molecular formula C27H32F5N7O3 and a molecular weight of 597.59 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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide.

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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide
• PubChem CID: 25253527
• Molecular Formula: C27H32F5N7O3
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.25
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide
• SMILES: CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)c(OC(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H32F5N7O3/c1-37-11-9-17(10-12-37)34-23(40)16-7-8-19(21(13-16)42-27(30,31)32)35-25-33-14-20-22(36-25)39(18-5-3-4-6-18)15-26(28,29)24(41)38(20)2/h7-8,13-14,17-18H,3-6,9-12,15H2,1-2H3,(H,34,40)(H,33,35,36)
• InChIKey: FKHRYUDFWFPNRM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide?

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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide (CID 25253527) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide.

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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide?

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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide is CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)c(OC(F)(F)F)c2)CC1.

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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide?

The InChIKey is FKHRYUDFWFPNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F5N7O3/c1-37-11-9-17(10-12-37)34-23(40)16-7-8-19(21(13-16)42-27(30,31)32)35-25-33-14-20-22(36-25)39(18-5-3-4-6-18)15-26(28,29)24(41)38(20)2/h7-8,13-14,17-18H,3-6,9-12,15H2,1-2H3,(H,34,40)(H,33,35,36).

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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide has a molecular weight of 597.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 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-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25253527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).