9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine

C17H20N6O2S — CID 157018227

IUPAC9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncc4ncn(C)c4n3)CC2)cc1
InChIInChI=1S/C17H20N6O2S/c1-13-3-5-14(6-4-13)26(24,25)23-9-7-22(8-10-23)17-18-11-15-16(20-17)21(2)12-19-15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyXATKHSCQIOEGIT-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.18
Rot. Bonds3

About 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine

9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine (PubChem CID 157018227) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine.

Molecular Properties

Compound Name9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine
PubChem CID157018227
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncc4ncn(C)c4n3)CC2)cc1
InChIInChI=1S/C17H20N6O2S/c1-13-3-5-14(6-4-13)26(24,25)23-9-7-22(8-10-23)17-18-11-15-16(20-17)21(2)12-19-15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyXATKHSCQIOEGIT-UHFFFAOYSA-N
XLogP1.18
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17371555
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
5-fluoro-4-methoxy-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 137338887
4-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]thiomorpholine
CID 163446821
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine?
The IUPAC name of 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine (CID 157018227) is 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine.
What is the SMILES notation for 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine?
The canonical SMILES for 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine is Cc1ccc(S(=O)(=O)N2CCN(c3ncc4ncn(C)c4n3)CC2)cc1.
What is the InChIKey of 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine?
The InChIKey is XATKHSCQIOEGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-13-3-5-14(6-4-13)26(24,25)23-9-7-22(8-10-23)17-18-11-15-16(20-17)21(2)12-19-15/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine?
9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine has a molecular weight of 372.45 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]purine is sourced from PubChem (CID 157018227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).