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

C26H35F2N7O3 — CID 164563655

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

9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 164563655) has the molecular formula C26H35F2N7O3 and a molecular weight of 531.61 g/mol. Its IUPAC name is 9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

• Compound Name: 9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• PubChem CID: 164563655
• Molecular Formula: C26H35F2N7O3
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.28
• IUPAC Name: 9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• SMILES: CN1CCN(c2ccc(OCCO)c(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)c2)CC1
• InChI: InChI=1S/C26H35F2N7O3/c1-32-9-11-34(12-10-32)19-7-8-22(38-14-13-36)20(15-19)30-25-29-16-21-23(31-25)35(18-5-3-4-6-18)17-26(27,28)24(37)33(21)2/h7-8,15-16,18,36H,3-6,9-14,17H2,1-2H3,(H,29,30,31)
• InChIKey: NNNONMNFPSXDQI-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 164563655) is 9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)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-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The canonical SMILES for 9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CN1CCN(c2ccc(OCCO)c(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)c2)CC1.

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

The InChIKey is NNNONMNFPSXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N7O3/c1-32-9-11-34(12-10-32)19-7-8-22(38-14-13-36)20(15-19)30-25-29-16-21-23(31-25)35(18-5-3-4-6-18)17-26(27,28)24(37)33(21)2/h7-8,15-16,18,36H,3-6,9-14,17H2,1-2H3,(H,29,30,31).

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

9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 531.61 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopentyl-7,7-difluoro-2-[2-(2-hydroxyethoxy)-5-(4-methylpiperazin-1-yl)anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 164563655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).