About 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine
1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine (PubChem CID 147887721) has the molecular formula C27H24BrF3N8O
and a molecular weight of 613.44 g/mol. Its IUPAC name is 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine.
Molecular Properties
| Compound Name | 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine |
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| PubChem CID | 147887721 |
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| Molecular Formula | C27H24BrF3N8O |
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| Molecular Weight | 613.44 g/mol |
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| Exact Mass | 612.12 |
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| IUPAC Name | 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine |
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| SMILES | COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)c(Br)n4C(C)C)cc3)c2n1 |
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| InChI | InChI=1S/C27H24BrF3N8O/c1-14(2)39-22(28)21(27(29,30)31)36-25(39)17-6-4-15(5-7-17)12-38-24-18(11-35-38)10-32-23(37-24)19-20(16-8-9-16)33-13-34-26(19)40-3/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3 |
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| InChIKey | IBQWRUMCUSDSSZ-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.44 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine (CID 147887721) is 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)c(Br)n4C(C)C)cc3)c2n1.
What is the InChIKey of 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is IBQWRUMCUSDSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF3N8O/c1-14(2)39-22(28)21(27(29,30)31)36-25(39)17-6-4-15(5-7-17)12-38-24-18(11-35-38)10-32-23(37-24)19-20(16-8-9-16)33-13-34-26(19)40-3/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3.
What are the key properties of 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine?
1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 613.44 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147887721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).