8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine

C25H26Cl2N6O2S — CID 135156439

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine
SMILESCC(C)CS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26Cl2N6O2S/c1-17(2)15-36(34,35)32-13-11-31(12-14-32)24-22-25(29-16-28-24)33(19-9-7-18(26)8-10-19)23(30-22)20-5-3-4-6-21(20)27/h3-10,16-17H,11-15H2,1-2H3
InChIKeyRKRMTXBPFNWJNO-UHFFFAOYSA-N
MW545.50 g/mol
LogP4.90
Rot. Bonds6

About 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine (PubChem CID 135156439) has the molecular formula C25H26Cl2N6O2S and a molecular weight of 545.50 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine
PubChem CID135156439
Molecular FormulaC25H26Cl2N6O2S
Molecular Weight545.50 g/mol
Exact Mass544.12
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine
SMILESCC(C)CS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26Cl2N6O2S/c1-17(2)15-36(34,35)32-13-11-31(12-14-32)24-22-25(29-16-28-24)33(19-9-7-18(26)8-10-19)23(30-22)20-5-3-4-6-21(20)27/h3-10,16-17H,11-15H2,1-2H3
InChIKeyRKRMTXBPFNWJNO-UHFFFAOYSA-N
XLogP4.90
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine (CID 135156439) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine is CC(C)CS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine?
The InChIKey is RKRMTXBPFNWJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2S/c1-17(2)15-36(34,35)32-13-11-31(12-14-32)24-22-25(29-16-28-24)33(19-9-7-18(26)8-10-19)23(30-22)20-5-3-4-6-21(20)27/h3-10,16-17H,11-15H2,1-2H3.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine has a molecular weight of 545.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine is sourced from PubChem (CID 135156439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).