About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 147698075) has the molecular formula C27H23F3N8O
and a molecular weight of 532.53 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
Molecular Properties
| Compound Name | 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| PubChem CID | 147698075 |
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| Molecular Formula | C27H23F3N8O |
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| Molecular Weight | 532.53 g/mol |
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| Exact Mass | 532.19 |
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| IUPAC Name | 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine |
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| SMILES | COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1 |
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| InChI | InChI=1S/C27H23F3N8O/c1-39-26-21(22(16-6-7-16)32-14-33-26)23-31-10-18-11-34-38(25(18)36-23)12-15-2-4-17(5-3-15)24-35-20(27(28,29)30)13-37(24)19-8-9-19/h2-5,10-11,13-14,16,19H,6-9,12H2,1H3 |
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| InChIKey | GSHQVGPGDQHVGN-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.53 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 147698075) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is GSHQVGPGDQHVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O/c1-39-26-21(22(16-6-7-16)32-14-33-26)23-31-10-18-11-34-38(25(18)36-23)12-15-2-4-17(5-3-15)24-35-20(27(28,29)30)13-37(24)19-8-9-19/h2-5,10-11,13-14,16,19H,6-9,12H2,1H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 532.53 g/mol, XLogP of 5.43, 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-methoxypyrimidin-5-yl)-1-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147698075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).