About 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 150818522) has the molecular formula C26H23F3N8O
and a molecular weight of 520.52 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
Molecular Properties
| Compound Name | 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| PubChem CID | 150818522 |
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| Molecular Formula | C26H23F3N8O |
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| Molecular Weight | 520.52 g/mol |
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| Exact Mass | 520.19 |
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| IUPAC Name | 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| SMILES | CCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1 |
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| InChI | InChI=1S/C26H23F3N8O/c1-3-38-25-20(21(16-8-9-16)31-14-32-25)22-30-10-18-11-33-37(24(18)35-22)12-15-4-6-17(7-5-15)23-34-19(13-36(23)2)26(27,28)29/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3 |
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| InChIKey | KJKOABCRJLBCCR-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 96.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.52 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 150818522) is 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is CCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is KJKOABCRJLBCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-3-38-25-20(21(16-8-9-16)31-14-32-25)22-30-10-18-11-33-37(24(18)35-22)12-15-4-6-17(7-5-15)23-34-19(13-36(23)2)26(27,28)29/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3.
What are the key properties of 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 520.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150818522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).