4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide

C31H42F3N7O4 — CID 170401843

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide (PubChem CID 170401843) has the molecular formula C31H42F3N7O4 and a molecular weight of 633.72 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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide
• PubChem CID: 170401843
• Molecular Formula: C31H42F3N7O4
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.33
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(CCOC(C)C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C31H42F3N7O4/c1-19(2)45-14-13-40-11-9-20(10-12-40)36-28(42)22-15-26(44-4)24(16-23(22)32)37-30-35-17-25-27(38-30)41(21-7-5-6-8-21)18-31(33,34)29(43)39(25)3/h15-17,19-21H,5-14,18H2,1-4H3,(H,36,42)(H,35,37,38)
• InChIKey: RRDNXBNDPDAHPZ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide (CID 170401843) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide is COc1cc(C(=O)NC2CCN(CCOC(C)C)CC2)c(F)cc1Nc1ncc2c(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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide?

The InChIKey is RRDNXBNDPDAHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N7O4/c1-19(2)45-14-13-40-11-9-20(10-12-40)36-28(42)22-15-26(44-4)24(16-23(22)32)37-30-35-17-25-27(38-30)41(21-7-5-6-8-21)18-31(33,34)29(43)39(25)3/h15-17,19-21H,5-14,18H2,1-4H3,(H,36,42)(H,35,37,38).

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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide has a molecular weight of 633.72 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 170401843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).