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

C25H28N6O4S — CID 155530381

IUPAC8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H28N6O4S/c1-3-12-31-24(32)21-23(28-25(31)33)27-22(26-21)18-6-10-20(11-7-18)36(34,35)30-15-13-29(14-16-30)19-8-4-17(2)5-9-19/h4-11H,3,12-16H2,1-2H3,(H,26,27)(H,28,33)
InChIKeyITHHCSHJQUSYMP-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.31
Rot. Bonds6

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

8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 155530381) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID155530381
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H28N6O4S/c1-3-12-31-24(32)21-23(28-25(31)33)27-22(26-21)18-6-10-20(11-7-18)36(34,35)30-15-13-29(14-16-30)19-8-4-17(2)5-9-19/h4-11H,3,12-16H2,1-2H3,(H,26,27)(H,28,33)
InChIKeyITHHCSHJQUSYMP-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 155530381) is 8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(C)cc5)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is ITHHCSHJQUSYMP-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)18-6-10-20(11-7-18)36(34,35)30-15-13-29(14-16-30)19-8-4-17(2)5-9-19/h4-11H,3,12-16H2,1-2H3,(H,26,27)(H,28,33).
What are the key properties of 8-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[4-[4-(4-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-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155530381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).