4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide

C31H46FN7O3 — CID 88902505

About 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide (PubChem CID 88902505) has the molecular formula C31H46FN7O3 and a molecular weight of 583.75 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide
• PubChem CID: 88902505
• Molecular Formula: C31H46FN7O3
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.36
• IUPAC Name: 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide
• SMILES: CCC(CCN(C)CCF)NC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c(OC)c1
• InChI: InChI=1S/C31H46FN7O3/c1-7-22(14-16-37(4)17-15-32)34-28(40)21-12-13-24(26(18-21)42-6)35-30-33-19-25-27(36-30)39(23-10-8-9-11-23)20-31(2,3)29(41)38(25)5/h12-13,18-19,22-23H,7-11,14-17,20H2,1-6H3,(H,34,40)(H,33,35,36)
• InChIKey: XVJKCEIWAVSVDG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide (CID 88902505) is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide.

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

The canonical SMILES for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide is CCC(CCN(C)CCF)NC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c(OC)c1.

What is the InChIKey of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide?

The InChIKey is XVJKCEIWAVSVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN7O3/c1-7-22(14-16-37(4)17-15-32)34-28(40)21-12-13-24(26(18-21)42-6)35-30-33-19-25-27(36-30)39(23-10-8-9-11-23)20-31(2,3)29(41)38(25)5/h12-13,18-19,22-23H,7-11,14-17,20H2,1-6H3,(H,34,40)(H,33,35,36).

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

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide has a molecular weight of 583.75 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 88902505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).