6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C25H21F3N6O2S — CID 154942733

IUPAC6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCc1cccc(S(C)(=O)=O)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H21F3N6O2S/c1-15-5-4-6-19(37(3,35)36)21(15)22-29-11-18-12-30-34(24(18)32-22)13-16-7-9-17(10-8-16)23-31-20(14-33(23)2)25(26,27)28/h4-12,14H,13H2,1-3H3
InChIKeyRUVAVJAPJAKZBI-UHFFFAOYSA-N
MW526.54 g/mol
LogP4.67
Rot. Bonds5

About 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 154942733) has the molecular formula C25H21F3N6O2S and a molecular weight of 526.54 g/mol. Its IUPAC name is 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID154942733
Molecular FormulaC25H21F3N6O2S
Molecular Weight526.54 g/mol
Exact Mass526.14
IUPAC Name6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCc1cccc(S(C)(=O)=O)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H21F3N6O2S/c1-15-5-4-6-19(37(3,35)36)21(15)22-29-11-18-12-30-34(24(18)32-22)13-16-7-9-17(10-8-16)23-31-20(14-33(23)2)25(26,27)28/h4-12,14H,13H2,1-3H3
InChIKeyRUVAVJAPJAKZBI-UHFFFAOYSA-N
XLogP4.67
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 154942733) is 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is Cc1cccc(S(C)(=O)=O)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is RUVAVJAPJAKZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2S/c1-15-5-4-6-19(37(3,35)36)21(15)22-29-11-18-12-30-34(24(18)32-22)13-16-7-9-17(10-8-16)23-31-20(14-33(23)2)25(26,27)28/h4-12,14H,13H2,1-3H3.
What are the key properties of 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 526.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-6-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 154942733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).