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

C26H35F2N7O2 — CID 162600338

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

9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 162600338) has the molecular formula C26H35F2N7O2 and a molecular weight of 515.61 g/mol. Its IUPAC name is 9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

• Compound Name: 9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• PubChem CID: 162600338
• Molecular Formula: C26H35F2N7O2
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.28
• IUPAC Name: 9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
• SMILES: CN1CCC(NC(O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)cc2)CC1
• InChI: InChI=1S/C26H35F2N7O2/c1-33-13-11-19(12-14-33)30-23(36)17-7-9-18(10-8-17)31-25-29-15-21-22(32-25)35(20-5-3-4-6-20)16-26(27,28)24(37)34(21)2/h7-10,15,19-20,23,30,36H,3-6,11-14,16H2,1-2H3,(H,29,31,32)
• InChIKey: CNFYMJDNPTXFCU-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 96.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.26
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-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The IUPAC name of 9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 162600338) is 9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]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-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?

The canonical SMILES for 9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CN1CCC(NC(O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)cc2)CC1.

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

The InChIKey is CNFYMJDNPTXFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N7O2/c1-33-13-11-19(12-14-33)30-23(36)17-7-9-18(10-8-17)31-25-29-15-21-22(32-25)35(20-5-3-4-6-20)16-26(27,28)24(37)34(21)2/h7-10,15,19-20,23,30,36H,3-6,11-14,16H2,1-2H3,(H,29,31,32).

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

9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 515.61 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 162600338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).