About 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139958) has the molecular formula C27H24F3N7O2
and a molecular weight of 535.53 g/mol. Its IUPAC name is 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
Molecular Properties
| Compound Name | 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one |
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| PubChem CID | 129139958 |
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| Molecular Formula | C27H24F3N7O2 |
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| Molecular Weight | 535.53 g/mol |
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| Exact Mass | 535.19 |
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| IUPAC Name | 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one |
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| SMILES | CC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4COC4)cc3)c2n1 |
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| InChI | InChI=1S/C27H24F3N7O2/c1-15(2)22-19(4-3-9-31-22)23-32-10-20-25(35-23)37(26(38)33-20)11-16-5-7-17(8-6-16)24-34-21(27(28,29)30)12-36(24)18-13-39-14-18/h3-10,12,15,18H,11,13-14H2,1-2H3,(H,33,38) |
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| InChIKey | GIENKICLZNGENS-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 103.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.53 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129139958) is 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is CC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4COC4)cc3)c2n1.
What is the InChIKey of 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is GIENKICLZNGENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-15(2)22-19(4-3-9-31-22)23-32-10-20-25(35-23)37(26(38)33-20)11-16-5-7-17(8-6-16)24-34-21(27(28,29)30)12-36(24)18-13-39-14-18/h3-10,12,15,18H,11,13-14H2,1-2H3,(H,33,38).
What are the key properties of 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 535.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129139958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).