9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione

C25H29Cl2N7O3 — CID 118736401

About 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione

9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione (PubChem CID 118736401) has the molecular formula C25H29Cl2N7O3 and a molecular weight of 546.46 g/mol. Its IUPAC name is 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione.

Molecular Properties

• Compound Name: 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
• PubChem CID: 118736401
• Molecular Formula: C25H29Cl2N7O3
• Molecular Weight: 546.46 g/mol
• Exact Mass: 545.17
• IUPAC Name: 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
• SMILES: Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)c(Cl)c5)CC4)c(=O)ccn23)n(C)c1=O
• InChI: InChI=1S/C25H29Cl2N7O3/c1-29-22-21(23(36)30(2)25(29)37)34-11-8-20(35)33(24(34)28-22)10-5-3-4-9-31-12-14-32(15-13-31)17-6-7-18(26)19(27)16-17/h6-8,11,16H,3-5,9-10,12-15H2,1-2H3
• InChIKey: KJYXIZKESDABBW-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 89.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	2.35
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 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione?

The IUPAC name of 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione (CID 118736401) is 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione.

What is the SMILES notation for 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione?

The canonical SMILES for 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione is Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)c(Cl)c5)CC4)c(=O)ccn23)n(C)c1=O.

What is the InChIKey of 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione?

The InChIKey is KJYXIZKESDABBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N7O3/c1-29-22-21(23(36)30(2)25(29)37)34-11-8-20(35)33(24(34)28-22)10-5-3-4-9-31-12-14-32(15-13-31)17-6-7-18(26)19(27)16-17/h6-8,11,16H,3-5,9-10,12-15H2,1-2H3.

What are the key properties of 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione?

9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione has a molecular weight of 546.46 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione is sourced from PubChem (CID 118736401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).