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

C24H26N6O3 — CID 1100148

IUPAC7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N6O3/c1-27-21-20(22(31)26-24(27)32)30(16-17-6-4-3-5-7-17)23(25-21)29-14-12-28(13-15-29)18-8-10-19(33-2)11-9-18/h3-11H,12-16H2,1-2H3,(H,26,31,32)
InChIKeyOELKXGLGJOJRFG-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.81
Rot. Bonds5

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

7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 1100148) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID1100148
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N6O3/c1-27-21-20(22(31)26-24(27)32)30(16-17-6-4-3-5-7-17)23(25-21)29-14-12-28(13-15-29)18-8-10-19(33-2)11-9-18/h3-11H,12-16H2,1-2H3,(H,26,31,32)
InChIKeyOELKXGLGJOJRFG-UHFFFAOYSA-N
XLogP1.81
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-3-methylpurine-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]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 1100148) is 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is OELKXGLGJOJRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-27-21-20(22(31)26-24(27)32)30(16-17-6-4-3-5-7-17)23(25-21)29-14-12-28(13-15-29)18-8-10-19(33-2)11-9-18/h3-11H,12-16H2,1-2H3,(H,26,31,32).
What are the key properties of 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1100148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).