9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C27H36F2N6O2 — CID 164563628

About 9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 164563628) has the molecular formula C27H36F2N6O2 and a molecular weight of 514.62 g/mol. Its IUPAC name is 9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

• Compound Name: 9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• PubChem CID: 164563628
• Molecular Formula: C27H36F2N6O2
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.29
• IUPAC Name: 9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• SMILES: COc1ccc(CC2CCN(C)CC2)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C27H36F2N6O2/c1-33-12-10-18(11-13-33)14-19-8-9-23(37-3)21(15-19)31-26-30-16-22-24(32-26)35(20-6-4-5-7-20)17-27(28,29)25(36)34(22)2/h8-9,15-16,18,20H,4-7,10-14,17H2,1-3H3,(H,30,31,32)
• InChIKey: WSPSQXBNWMZIJU-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 164563628) is 9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

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

The canonical SMILES for 9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1ccc(CC2CCN(C)CC2)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

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

The InChIKey is WSPSQXBNWMZIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N6O2/c1-33-12-10-18(11-13-33)14-19-8-9-23(37-3)21(15-19)31-26-30-16-22-24(32-26)35(20-6-4-5-7-20)17-27(28,29)25(36)34(22)2/h8-9,15-16,18,20H,4-7,10-14,17H2,1-3H3,(H,30,31,32).

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

9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 514.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 164563628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).