8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C32H34FN6O2+ — CID 78326825

About 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78326825) has the molecular formula C32H34FN6O2+ and a molecular weight of 553.66 g/mol. Its IUPAC name is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

• Compound Name: 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
• PubChem CID: 78326825
• Molecular Formula: C32H34FN6O2+
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
• SMILES: CN1C(=O)C2C(=NC(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)=[N+]2Cc2ccc(F)cc2)N(C)C1=O
• InChI: InChI=1S/C32H34FN6O2/c1-35-30-29(31(40)36(2)32(35)41)39(21-23-13-15-26(33)16-14-23)27(34-30)22-37-17-19-38(20-18-37)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28-29H,17-22H2,1-2H3/q+1
• InChIKey: OOPSTYOTVLDOEY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78326825) is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

What is the SMILES notation for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The canonical SMILES for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)=[N+]2Cc2ccc(F)cc2)N(C)C1=O.

What is the InChIKey of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The InChIKey is OOPSTYOTVLDOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN6O2/c1-35-30-29(31(40)36(2)32(35)41)39(21-23-13-15-26(33)16-14-23)27(34-30)22-37-17-19-38(20-18-37)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28-29H,17-22H2,1-2H3/q+1.

What are the key properties of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 553.66 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78326825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).