6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one

C27H24ClFN6O2 — CID 10186252

About 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one

6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one (PubChem CID 10186252) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one.

Molecular Properties

• Compound Name: 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one
• PubChem CID: 10186252
• Molecular Formula: C27H24ClFN6O2
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.16
• IUPAC Name: 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one
• SMILES: O=c1c2cc(Cl)ccc2nc(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1O
• InChI: InChI=1S/C27H24ClFN6O2/c28-18-7-10-22-21(15-18)25(36)35(37)27(32-22)33-13-11-20(12-14-33)30-26-31-23-3-1-2-4-24(23)34(26)16-17-5-8-19(29)9-6-17/h1-10,15,20,37H,11-14,16H2,(H,30,31)
• InChIKey: HZHXLTQWEZEEOS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 88.21 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	518.98
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one?

The IUPAC name of 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one (CID 10186252) is 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one.

What is the SMILES notation for 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one?

The canonical SMILES for 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one is O=c1c2cc(Cl)ccc2nc(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1O.

What is the InChIKey of 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one?

The InChIKey is HZHXLTQWEZEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c28-18-7-10-22-21(15-18)25(36)35(37)27(32-22)33-13-11-20(12-14-33)30-26-31-23-3-1-2-4-24(23)34(26)16-17-5-8-19(29)9-6-17/h1-10,15,20,37H,11-14,16H2,(H,30,31).

What are the key properties of 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one?

6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one has a molecular weight of 518.98 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one is sourced from PubChem (CID 10186252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).