8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

C25H28N6O4S — CID 155516277

IUPAC8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H28N6O4S/c1-3-12-31-24(32)21-23(28-25(31)33)27-22(26-21)18-8-10-19(11-9-18)36(34,35)30-15-13-29(14-16-30)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3,(H,26,27)(H,28,33)
InChIKeyXUTGEORVTLRZAL-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.31
Rot. Bonds6

About 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 155516277) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID155516277
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H28N6O4S/c1-3-12-31-24(32)21-23(28-25(31)33)27-22(26-21)18-8-10-19(11-9-18)36(34,35)30-15-13-29(14-16-30)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3,(H,26,27)(H,28,33)
InChIKeyXUTGEORVTLRZAL-UHFFFAOYSA-N
XLogP2.31
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-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 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 155516277) is 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is XUTGEORVTLRZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-3-12-31-24(32)21-23(28-25(31)33)27-22(26-21)18-8-10-19(11-9-18)36(34,35)30-15-13-29(14-16-30)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3,(H,26,27)(H,28,33).
What are the key properties of 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 508.60 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155516277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).