6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine

C25H26Cl2N6O2S — CID 135156241

IUPAC6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
SMILESCCCCS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26Cl2N6O2S/c1-2-3-16-36(34,35)32-14-12-31(13-15-32)24-22-25(29-17-28-24)33(19-10-8-18(26)9-11-19)23(30-22)20-6-4-5-7-21(20)27/h4-11,17H,2-3,12-16H2,1H3
InChIKeyHXDJWCZZOPPQEK-UHFFFAOYSA-N
MW545.50 g/mol
LogP5.04
Rot. Bonds7

About 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine

6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine (PubChem CID 135156241) has the molecular formula C25H26Cl2N6O2S and a molecular weight of 545.50 g/mol. Its IUPAC name is 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine.

Molecular Properties

Compound Name6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
PubChem CID135156241
Molecular FormulaC25H26Cl2N6O2S
Molecular Weight545.50 g/mol
Exact Mass544.12
IUPAC Name6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
SMILESCCCCS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26Cl2N6O2S/c1-2-3-16-36(34,35)32-14-12-31(13-15-32)24-22-25(29-17-28-24)33(19-10-8-18(26)9-11-19)23(30-22)20-6-4-5-7-21(20)27/h4-11,17H,2-3,12-16H2,1H3
InChIKeyHXDJWCZZOPPQEK-UHFFFAOYSA-N
XLogP5.04
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine?
The IUPAC name of 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine (CID 135156241) is 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine.
What is the SMILES notation for 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine?
The canonical SMILES for 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine is CCCCS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine?
The InChIKey is HXDJWCZZOPPQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2S/c1-2-3-16-36(34,35)32-14-12-31(13-15-32)24-22-25(29-17-28-24)33(19-10-8-18(26)9-11-19)23(30-22)20-6-4-5-7-21(20)27/h4-11,17H,2-3,12-16H2,1H3.
What are the key properties of 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine?
6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine has a molecular weight of 545.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine is sourced from PubChem (CID 135156241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).