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

C27H32N6O3 — CID 3239501

IUPAC8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N6O3/c1-30-25-24(26(34)29-27(30)35)33(14-6-9-20-7-4-3-5-8-20)23(28-25)19-31-15-17-32(18-16-31)21-10-12-22(36-2)13-11-21/h3-5,7-8,10-13H,6,9,14-19H2,1-2H3,(H,29,34,35)
InChIKeyUFBWNOBZZJWKCU-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.39
Rot. Bonds8

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

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 3239501) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID3239501
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N6O3/c1-30-25-24(26(34)29-27(30)35)33(14-6-9-20-7-4-3-5-8-20)23(28-25)19-31-15-17-32(18-16-31)21-10-12-22(36-2)13-11-21/h3-5,7-8,10-13H,6,9,14-19H2,1-2H3,(H,29,34,35)
InChIKeyUFBWNOBZZJWKCU-UHFFFAOYSA-N
XLogP2.39
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-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-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 3239501) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1.
What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is UFBWNOBZZJWKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-30-25-24(26(34)29-27(30)35)33(14-6-9-20-7-4-3-5-8-20)23(28-25)19-31-15-17-32(18-16-31)21-10-12-22(36-2)13-11-21/h3-5,7-8,10-13H,6,9,14-19H2,1-2H3,(H,29,34,35).
What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 488.59 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 3239501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).