3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione

C21H28N6O2 — CID 15571867

IUPAC3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione
SMILESCc1ccccc1N1CCN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1
InChIInChI=1S/C21H28N6O2/c1-16-7-4-5-8-17(16)26-13-11-25(12-14-26)9-6-10-27-20(28)18-19(22-15-23(18)2)24(3)21(27)29/h4-5,7-8,15H,6,9-14H2,1-3H3
InChIKeyXMDUJWYKNSSIFW-UHFFFAOYSA-N
MW396.50 g/mol
LogP0.95
Rot. Bonds5

About 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione

3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione (PubChem CID 15571867) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione
PubChem CID15571867
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione
SMILESCc1ccccc1N1CCN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1
InChIInChI=1S/C21H28N6O2/c1-16-7-4-5-8-17(16)26-13-11-25(12-14-26)9-6-10-27-20(28)18-19(22-15-23(18)2)24(3)21(27)29/h4-5,7-8,15H,6,9-14H2,1-3H3
InChIKeyXMDUJWYKNSSIFW-UHFFFAOYSA-N
XLogP0.95
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 15571894
3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 43052568
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 26797055
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 30705059
3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 30705314
2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
N-cyclopropyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 78826422
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione (CID 15571867) is 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione is Cc1ccccc1N1CCN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.
What is the InChIKey of 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione?
The InChIKey is XMDUJWYKNSSIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-16-7-4-5-8-17(16)26-13-11-25(12-14-26)9-6-10-27-20(28)18-19(22-15-23(18)2)24(3)21(27)29/h4-5,7-8,15H,6,9-14H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione has a molecular weight of 396.50 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione is sourced from PubChem (CID 15571867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).