7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione

C26H28N8O2 — CID 122506031

IUPAC7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione
SMILESCN1CCN(c2ccc3nc(Cc4nc5c(c(=O)[nH]c(=O)n5C)n4Cc4ccccc4)[nH]c3c2)CC1
InChIInChI=1S/C26H28N8O2/c1-31-10-12-33(13-11-31)18-8-9-19-20(14-18)28-21(27-19)15-22-29-24-23(25(35)30-26(36)32(24)2)34(22)16-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3,(H,27,28)(H,30,35,36)
InChIKeyAFWMZFRRHKPQLS-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.69
Rot. Bonds5

About 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione

7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione (PubChem CID 122506031) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione
PubChem CID122506031
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione
SMILESCN1CCN(c2ccc3nc(Cc4nc5c(c(=O)[nH]c(=O)n5C)n4Cc4ccccc4)[nH]c3c2)CC1
InChIInChI=1S/C26H28N8O2/c1-31-10-12-33(13-11-31)18-8-9-19-20(14-18)28-21(27-19)15-22-29-24-23(25(35)30-26(36)32(24)2)34(22)16-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3,(H,27,28)(H,30,35,36)
InChIKeyAFWMZFRRHKPQLS-UHFFFAOYSA-N
XLogP1.69
TPSA107.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]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 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione (CID 122506031) is 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione is CN1CCN(c2ccc3nc(Cc4nc5c(c(=O)[nH]c(=O)n5C)n4Cc4ccccc4)[nH]c3c2)CC1.
What is the InChIKey of 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione?
The InChIKey is AFWMZFRRHKPQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-31-10-12-33(13-11-31)18-8-9-19-20(14-18)28-21(27-19)15-22-29-24-23(25(35)30-26(36)32(24)2)34(22)16-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3,(H,27,28)(H,30,35,36).
What are the key properties of 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione?
7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione has a molecular weight of 484.56 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 122506031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).