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

C29H39F2N7O3 — CID 167153988

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

3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide (PubChem CID 167153988) has the molecular formula C29H39F2N7O3 and a molecular weight of 571.67 g/mol. Its IUPAC name is 3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 167153988
• Molecular Formula: C29H39F2N7O3
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.31
• IUPAC Name: 3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide
• SMILES: CNC(=O)c1cc(CC2CCN(C)CC2)cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)c1OC
• InChI: InChI=1S/C29H39F2N7O3/c1-32-26(39)21-14-19(13-18-9-11-36(2)12-10-18)15-22(24(21)41-4)34-28-33-16-23-25(35-28)38(20-7-5-6-8-20)17-29(30,31)27(40)37(23)3/h14-16,18,20H,5-13,17H2,1-4H3,(H,32,39)(H,33,34,35)
• InChIKey: BDDIARLLTHHRMX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide (CID 167153988) is 3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide.

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

The canonical SMILES for 3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide is CNC(=O)c1cc(CC2CCN(C)CC2)cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)c1OC.

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

The InChIKey is BDDIARLLTHHRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N7O3/c1-32-26(39)21-14-19(13-18-9-11-36(2)12-10-18)15-22(24(21)41-4)34-28-33-16-23-25(35-28)38(20-7-5-6-8-20)17-29(30,31)27(40)37(23)3/h14-16,18,20H,5-13,17H2,1-4H3,(H,32,39)(H,33,34,35).

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

3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide has a molecular weight of 571.67 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 167153988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).