4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid

C27H33F2N7O4 — CID 67354764

About 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid

4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 67354764) has the molecular formula C27H33F2N7O4 and a molecular weight of 557.60 g/mol. Its IUPAC name is 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 67354764
• Molecular Formula: C27H33F2N7O4
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.26
• IUPAC Name: 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1cc(C(=O)NC2CCN(C(=O)O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C27H33F2N7O4/c1-16-13-17(23(37)31-18-9-11-35(12-10-18)26(39)40)7-8-20(16)32-25-30-14-21-22(33-25)36(19-5-3-4-6-19)15-27(28,29)24(38)34(21)2/h7-8,13-14,18-19H,3-6,9-12,15H2,1-2H3,(H,31,37)(H,39,40)(H,30,32,33)
• InChIKey: UGJZXUMAVACDNL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid (CID 67354764) is 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid is Cc1cc(C(=O)NC2CCN(C(=O)O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

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

The InChIKey is UGJZXUMAVACDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O4/c1-16-13-17(23(37)31-18-9-11-35(12-10-18)26(39)40)7-8-20(16)32-25-30-14-21-22(33-25)36(19-5-3-4-6-19)15-27(28,29)24(38)34(21)2/h7-8,13-14,18-19H,3-6,9-12,15H2,1-2H3,(H,31,37)(H,39,40)(H,30,32,33).

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

4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 557.60 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67354764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).