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

C25H31F2N7O2 — CID 58015148

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

4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58015148) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 58015148
• Molecular Formula: C25H31F2N7O2
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.25
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4)cc2)CC1
• InChI: InChI=1S/C25H31F2N7O2/c1-33-12-10-18(11-13-33)29-22(35)16-6-8-17(9-7-16)30-24-28-14-20-21(32-24)34(19-4-2-3-5-19)15-25(26,27)23(36)31-20/h6-9,14,18-19H,2-5,10-13,15H2,1H3,(H,29,35)(H,31,36)(H,28,30,32)
• InChIKey: TXZJHBVAUZZCIV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 58015148) is 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide.

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

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4)cc2)CC1.

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

The InChIKey is TXZJHBVAUZZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O2/c1-33-12-10-18(11-13-33)29-22(35)16-6-8-17(9-7-16)30-24-28-14-20-21(32-24)34(19-4-2-3-5-19)15-25(26,27)23(36)31-20/h6-9,14,18-19H,2-5,10-13,15H2,1H3,(H,29,35)(H,31,36)(H,28,30,32).

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

4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 499.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58015148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).