9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine

C23H21F3N6O2S — CID 118721106

IUPAC9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine
SMILESCc1ccc(S(=O)(=O)n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C23H21F3N6O2S/c1-16-2-8-19(9-3-16)35(33,34)32-15-29-20-21(27-14-28-22(20)32)31-12-10-30(11-13-31)18-6-4-17(5-7-18)23(24,25)26/h2-9,14-15H,10-13H2,1H3
InChIKeyBFILMKCWVFHLHE-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.72
Rot. Bonds4

About 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine

9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine (PubChem CID 118721106) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine
PubChem CID118721106
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine
SMILESCc1ccc(S(=O)(=O)n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C23H21F3N6O2S/c1-16-2-8-19(9-3-16)35(33,34)32-15-29-20-21(27-14-28-22(20)32)31-12-10-30(11-13-31)18-6-4-17(5-7-18)23(24,25)26/h2-9,14-15H,10-13H2,1H3
InChIKeyBFILMKCWVFHLHE-UHFFFAOYSA-N
XLogP3.72
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine with MolForge

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Related Compounds

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4-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9460093
4-methyl-N-[2-(phenylmethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide
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CID 5271754
2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
CID 10675267
1-methyl-2-(4-tosylpiperazin-1-yl)-1H-benzo[d]imidazole
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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine?
The IUPAC name of 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine (CID 118721106) is 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine?
The canonical SMILES for 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine is Cc1ccc(S(=O)(=O)n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine?
The InChIKey is BFILMKCWVFHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-16-2-8-19(9-3-16)35(33,34)32-15-29-20-21(27-14-28-22(20)32)31-12-10-30(11-13-31)18-6-4-17(5-7-18)23(24,25)26/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine?
9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine has a molecular weight of 502.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]purine is sourced from PubChem (CID 118721106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).