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

C32H32Cl2N6O2 — CID 44967542

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

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 44967542) has the molecular formula C32H32Cl2N6O2 and a molecular weight of 603.55 g/mol. Its IUPAC name is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 44967542
• Molecular Formula: C32H32Cl2N6O2
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.20
• IUPAC Name: 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
• InChI: InChI=1S/C32H32Cl2N6O2/c1-36-30-29(31(41)37(2)32(36)42)40(20-24-25(33)14-9-15-26(24)34)27(35-30)21-38-16-18-39(19-17-38)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,28H,16-21H2,1-2H3
• InChIKey: BKVQHJNFMKXMNX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 68.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	4.70
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-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 44967542) is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O.

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

The InChIKey is BKVQHJNFMKXMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N6O2/c1-36-30-29(31(41)37(2)32(36)42)40(20-24-25(33)14-9-15-26(24)34)27(35-30)21-38-16-18-39(19-17-38)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,28H,16-21H2,1-2H3.

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

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 603.55 g/mol, XLogP of 4.70, 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-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 44967542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).