2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C25H31F2N7O3 — CID 44547051

About 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 44547051) has the molecular formula C25H31F2N7O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• PubChem CID: 44547051
• Molecular Formula: C25H31F2N7O3
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• SMILES: COc1cc(C(=O)N2CCC(N)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C25H31F2N7O3/c1-32-19-13-29-24(31-21(19)34(17-4-3-5-17)14-25(26,27)23(32)36)30-18-7-6-15(12-20(18)37-2)22(35)33-10-8-16(28)9-11-33/h6-7,12-13,16-17H,3-5,8-11,14,28H2,1-2H3,(H,29,30,31)
• InChIKey: CXNVFCSEWWAJON-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The IUPAC name of 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 44547051) is 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

What is the SMILES notation for 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The canonical SMILES for 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1cc(C(=O)N2CCC(N)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The InChIKey is CXNVFCSEWWAJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O3/c1-32-19-13-29-24(31-21(19)34(17-4-3-5-17)14-25(26,27)23(32)36)30-18-7-6-15(12-20(18)37-2)22(35)33-10-8-16(28)9-11-33/h6-7,12-13,16-17H,3-5,8-11,14,28H2,1-2H3,(H,29,30,31).

What are the key properties of 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 515.57 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 44547051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).