7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

C25H28N6O3 — CID 665006

IUPAC7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N6O3/c1-27-22-21(23(32)28(2)25(27)33)31(17-18-7-5-4-6-8-18)24(26-22)30-15-13-29(14-16-30)19-9-11-20(34-3)12-10-19/h4-12H,13-17H2,1-3H3
InChIKeyXHPKMOIQVIRHNF-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.82
Rot. Bonds5

About 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 665006) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID665006
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N6O3/c1-27-22-21(23(32)28(2)25(27)33)31(17-18-7-5-4-6-8-18)24(26-22)30-15-13-29(14-16-30)19-9-11-20(34-3)12-10-19/h4-12H,13-17H2,1-3H3
InChIKeyXHPKMOIQVIRHNF-UHFFFAOYSA-N
XLogP1.82
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-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 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 665006) is 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is XHPKMOIQVIRHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-27-22-21(23(32)28(2)25(27)33)31(17-18-7-5-4-6-8-18)24(26-22)30-15-13-29(14-16-30)19-9-11-20(34-3)12-10-19/h4-12H,13-17H2,1-3H3.
What are the key properties of 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 460.54 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 665006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).