About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (PubChem CID 146967641) has the molecular formula C30H31F3N8O
and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.
Molecular Properties
| Compound Name | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine |
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| PubChem CID | 146967641 |
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| Molecular Formula | C30H31F3N8O |
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| Molecular Weight | 576.63 g/mol |
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| Exact Mass | 576.26 |
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| IUPAC Name | 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine |
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| SMILES | COc1ncnc(C2CC2)c1-c1ncc2nc(C(C)C)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1 |
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| InChI | InChI=1S/C30H31F3N8O/c1-16(2)26-37-21-12-34-25(23-24(19-10-11-19)35-15-36-29(23)42-5)39-28(21)41(26)13-18-6-8-20(9-7-18)27-38-22(30(31,32)33)14-40(27)17(3)4/h6-9,12,14-17,19H,10-11,13H2,1-5H3 |
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| InChIKey | ALUWRBHJYJUYJT-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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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 | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.63 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (CID 146967641) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is COc1ncnc(C2CC2)c1-c1ncc2nc(C(C)C)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The InChIKey is ALUWRBHJYJUYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O/c1-16(2)26-37-21-12-34-25(23-24(19-10-11-19)35-15-36-29(23)42-5)39-28(21)41(26)13-18-6-8-20(9-7-18)27-38-22(30(31,32)33)14-40(27)17(3)4/h6-9,12,14-17,19H,10-11,13H2,1-5H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine has a molecular weight of 576.63 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-propan-2-yl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is sourced from PubChem (CID 146967641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).