9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C27H36F2N6O3 — CID 143527368

About 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 143527368) has the molecular formula C27H36F2N6O3 and a molecular weight of 530.62 g/mol. Its IUPAC name is 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

• Compound Name: 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• PubChem CID: 143527368
• Molecular Formula: C27H36F2N6O3
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.28
• IUPAC Name: 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• SMILES: COc1cc(C(O)NC2CC(F)(F)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
• InChI: InChI=1S/C27H36F2N6O3/c1-26(2)15-35(18-7-5-6-8-18)22-20(34(3)24(26)37)14-30-25(33-22)32-19-10-9-16(11-21(19)38-4)23(36)31-17-12-27(28,29)13-17/h9-11,14,17-18,23,31,36H,5-8,12-13,15H2,1-4H3,(H,30,32,33)
• InChIKey: XMDLOLJFEBKRPK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The IUPAC name of 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 143527368) is 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

What is the SMILES notation for 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The canonical SMILES for 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1cc(C(O)NC2CC(F)(F)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.

What is the InChIKey of 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The InChIKey is XMDLOLJFEBKRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N6O3/c1-26(2)15-35(18-7-5-6-8-18)22-20(34(3)24(26)37)14-30-25(33-22)32-19-10-9-16(11-21(19)38-4)23(36)31-17-12-27(28,29)13-17/h9-11,14,17-18,23,31,36H,5-8,12-13,15H2,1-4H3,(H,30,32,33).

What are the key properties of 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 530.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 143527368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).