About 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 154942730) has the molecular formula C24H19F3N6O2S
and a molecular weight of 512.52 g/mol. Its IUPAC name is 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
Molecular Properties
| Compound Name | 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| PubChem CID | 154942730 |
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| Molecular Formula | C24H19F3N6O2S |
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| Molecular Weight | 512.52 g/mol |
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| Exact Mass | 512.12 |
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| IUPAC Name | 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| SMILES | Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4ccccc4S(C)(=O)=O)nc32)cc1 |
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| InChI | InChI=1S/C24H19F3N6O2S/c1-32-14-20(24(25,26)27)30-22(32)16-9-7-15(8-10-16)13-33-23-17(12-29-33)11-28-21(31-23)18-5-3-4-6-19(18)36(2,34)35/h3-12,14H,13H2,1-2H3 |
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| InChIKey | RMSLEFPICSCEAL-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 95.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.52 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 154942730) is 6-(2-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-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4ccccc4S(C)(=O)=O)nc32)cc1.
What is the InChIKey of 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is RMSLEFPICSCEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-32-14-20(24(25,26)27)30-22(32)16-9-7-15(8-10-16)13-33-23-17(12-29-33)11-28-21(31-23)18-5-3-4-6-19(18)36(2,34)35/h3-12,14H,13H2,1-2H3.
What are the key properties of 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 512.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 154942730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).