8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

C30H39N7O3 — CID 10370207

IUPAC8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOc1ccccc1N1CCN(CCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIInChI=1S/C30H39N7O3/c1-33-27-26(28(38)34(2)30(33)39)37(18-9-13-23-11-5-4-6-12-23)29(32-27)31-16-10-17-35-19-21-36(22-20-35)24-14-7-8-15-25(24)40-3/h4-8,11-12,14-15H,9-10,13,16-22H2,1-3H3,(H,31,32)
InChIKeyIKDXYIQGRUNDAZ-UHFFFAOYSA-N
MW545.69 g/mol
LogP2.70
Rot. Bonds11

About 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 10370207) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID10370207
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC Name8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOc1ccccc1N1CCN(CCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIInChI=1S/C30H39N7O3/c1-33-27-26(28(38)34(2)30(33)39)37(18-9-13-23-11-5-4-6-12-23)29(32-27)31-16-10-17-35-19-21-36(22-20-35)24-14-7-8-15-25(24)40-3/h4-8,11-12,14-15H,9-10,13,16-22H2,1-3H3,(H,31,32)
InChIKeyIKDXYIQGRUNDAZ-UHFFFAOYSA-N
XLogP2.70
TPSA89.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (CID 10370207) is 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is COc1ccccc1N1CCN(CCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1.
What is the InChIKey of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is IKDXYIQGRUNDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-33-27-26(28(38)34(2)30(33)39)37(18-9-13-23-11-5-4-6-12-23)29(32-27)31-16-10-17-35-19-21-36(22-20-35)24-14-7-8-15-25(24)40-3/h4-8,11-12,14-15H,9-10,13,16-22H2,1-3H3,(H,31,32).
What are the key properties of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 545.69 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 10370207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).