8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

C27H32N6O2 — CID 16619049

IUPAC8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C)CC2)c1
InChIInChI=1S/C27H32N6O2/c1-18-9-10-20(3)22(15-18)16-31-11-13-32(14-12-31)26-28-24-23(25(34)29-27(35)30(24)4)33(26)17-21-8-6-5-7-19(21)2/h5-10,15H,11-14,16-17H2,1-4H3,(H,29,34,35)
InChIKeyFXMOKVULPFWXAC-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.72
Rot. Bonds5

About 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione (PubChem CID 16619049) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
PubChem CID16619049
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C)CC2)c1
InChIInChI=1S/C27H32N6O2/c1-18-9-10-20(3)22(15-18)16-31-11-13-32(14-12-31)26-28-24-23(25(34)29-27(35)30(24)4)33(26)17-21-8-6-5-7-19(21)2/h5-10,15H,11-14,16-17H2,1-4H3,(H,29,34,35)
InChIKeyFXMOKVULPFWXAC-UHFFFAOYSA-N
XLogP2.72
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16803120
2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
CID 16810660
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4972545
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 16619060
8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16810651
7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]purine-2,6-dione
CID 7424894
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 30647746
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione (CID 16619049) is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C)CC2)c1.
What is the InChIKey of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is FXMOKVULPFWXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-9-10-20(3)22(15-18)16-31-11-13-32(14-12-31)26-28-24-23(25(34)29-27(35)30(24)4)33(26)17-21-8-6-5-7-19(21)2/h5-10,15H,11-14,16-17H2,1-4H3,(H,29,34,35).
What are the key properties of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 472.59 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 16619049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).