8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C32H33FN6O2 — CID 3490640

About 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3490640) has the molecular formula C32H33FN6O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 3490640
• Molecular Formula: C32H33FN6O2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
• InChI: InChI=1S/C32H33FN6O2/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/h3-16,28H,17-22H2,1-2H3
• InChIKey: YPAIOEMTLYSBHP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 68.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3490640) is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O.

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

The InChIKey is YPAIOEMTLYSBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/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/h3-16,28H,17-22H2,1-2H3.

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

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 552.65 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3490640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).