9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine

C21H21F3N8O2S — CID 56948576

IUPAC9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine
SMILESCn1cc(-c2nc3c(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc3n2C)cn1
InChIInChI=1S/C21H21F3N8O2S/c1-29-12-14(11-27-29)18-28-17-19(30(18)2)25-13-26-20(17)31-6-8-32(9-7-31)35(33,34)16-5-3-4-15(10-16)21(22,23)24/h3-5,10-13H,6-9H2,1-2H3
InChIKeyPXLHWDOYWASEDB-UHFFFAOYSA-N
MW506.51 g/mol
LogP2.29
Rot. Bonds4

About 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine

9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine (PubChem CID 56948576) has the molecular formula C21H21F3N8O2S and a molecular weight of 506.51 g/mol. Its IUPAC name is 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine.

Molecular Properties

Compound Name9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine
PubChem CID56948576
Molecular FormulaC21H21F3N8O2S
Molecular Weight506.51 g/mol
Exact Mass506.15
IUPAC Name9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine
SMILESCn1cc(-c2nc3c(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc3n2C)cn1
InChIInChI=1S/C21H21F3N8O2S/c1-29-12-14(11-27-29)18-28-17-19(30(18)2)25-13-26-20(17)31-6-8-32(9-7-31)35(33,34)16-5-3-4-15(10-16)21(22,23)24/h3-5,10-13H,6-9H2,1-2H3
InChIKeyPXLHWDOYWASEDB-UHFFFAOYSA-N
XLogP2.29
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine with MolForge

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Related Compounds

N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 57343972
N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156309
N-(5-(3-(1H-Pyrazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936957
5'-(7-Ethyl-7H-imidazo[4,5-c]pyridazin-4-yl)-2'-fluorobiphenyl-4-sulfonamide
CID 86723207
2'-Fluoro-5'-(7-isopropyl-7H-imidazo[4,5-c]pyridazin-4-yl)biphenyl-4-sulfonamide
CID 86723215
N-[3-(2,4-difluorophenyl)-5-[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]benzenesulfonamide
CID 89501190
US10479795, Example 357
CID 132260239
6-(2-Methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 154942730
6-(2-Methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 154942733
US11787780, Example 71
CID 166916815
US10479795, Example 225
CID 132260023
US10479795, Example 223
CID 132260610

Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine?
The IUPAC name of 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine (CID 56948576) is 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine.
What is the SMILES notation for 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine?
The canonical SMILES for 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine is Cn1cc(-c2nc3c(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc3n2C)cn1.
What is the InChIKey of 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine?
The InChIKey is PXLHWDOYWASEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2S/c1-29-12-14(11-27-29)18-28-17-19(30(18)2)25-13-26-20(17)31-6-8-32(9-7-31)35(33,34)16-5-3-4-15(10-16)21(22,23)24/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine?
9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine has a molecular weight of 506.51 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]purine is sourced from PubChem (CID 56948576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).