7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

C25H34ClN7O3 — CID 118724648

About 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 118724648) has the molecular formula C25H34ClN7O3 and a molecular weight of 516.05 g/mol. Its IUPAC name is 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
• PubChem CID: 118724648
• Molecular Formula: C25H34ClN7O3
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.24
• IUPAC Name: 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
• InChI: InChI=1S/C25H34ClN7O3/c1-28-22-21(23(34)29(2)25(28)35)33(24(27-22)32-14-16-36-17-15-32)9-4-3-8-30-10-12-31(13-11-30)20-7-5-6-19(26)18-20/h5-7,18H,3-4,8-17H2,1-2H3
• InChIKey: ZWMTZLZDXWYVBT-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 80.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?

The IUPAC name of 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 118724648) is 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

What is the SMILES notation for 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?

The canonical SMILES for 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O.

What is the InChIKey of 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?

The InChIKey is ZWMTZLZDXWYVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O3/c1-28-22-21(23(34)29(2)25(28)35)33(24(27-22)32-14-16-36-17-15-32)9-4-3-8-30-10-12-31(13-11-30)20-7-5-6-19(26)18-20/h5-7,18H,3-4,8-17H2,1-2H3.

What are the key properties of 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?

7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 516.05 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 118724648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).