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

C24H26N6O4S — CID 155564465

IUPAC8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C24H26N6O4S/c1-2-12-30-23(31)20-22(27-24(30)32)26-21(25-20)17-8-10-19(11-9-17)35(33,34)29-15-13-28(14-16-29)18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H,25,26)(H,27,32)
InChIKeyTWEQUQLAIKTEEB-UHFFFAOYSA-N
MW494.58 g/mol
LogP2.00
Rot. Bonds6

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

8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 155564465) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID155564465
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C24H26N6O4S/c1-2-12-30-23(31)20-22(27-24(30)32)26-21(25-20)17-8-10-19(11-9-17)35(33,34)29-15-13-28(14-16-29)18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H,25,26)(H,27,32)
InChIKeyTWEQUQLAIKTEEB-UHFFFAOYSA-N
XLogP2.00
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 155564465) is 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is TWEQUQLAIKTEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-2-12-30-23(31)20-22(27-24(30)32)26-21(25-20)17-8-10-19(11-9-17)35(33,34)29-15-13-28(14-16-29)18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H,25,26)(H,27,32).
What are the key properties of 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 494.58 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155564465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).