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

C25H26Cl2N6O2 — CID 22310557

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

8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 22310557) has the molecular formula C25H26Cl2N6O2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 22310557
• Molecular Formula: C25H26Cl2N6O2
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.15
• IUPAC Name: 8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
• InChI: InChI=1S/C25H26Cl2N6O2/c1-29-22-21(23(34)30(2)25(29)35)33(16-18-8-9-19(26)20(27)14-18)24(28-22)32-12-10-31(11-13-32)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: CIFGDISIZBUNJX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 68.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 22310557) is 8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.

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

The InChIKey is CIFGDISIZBUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2/c1-29-22-21(23(34)30(2)25(29)35)33(16-18-8-9-19(26)20(27)14-18)24(28-22)32-12-10-31(11-13-32)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3.

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

8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 513.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 22310557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).