About 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129140223) has the molecular formula C28H28F3N7O2
and a molecular weight of 551.57 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
Molecular Properties
| Compound Name | 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one |
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| PubChem CID | 129140223 |
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| Molecular Formula | C28H28F3N7O2 |
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| Molecular Weight | 551.57 g/mol |
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| Exact Mass | 551.23 |
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| IUPAC Name | 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one |
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| SMILES | COCCn1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21 |
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| InChI | InChI=1S/C28H28F3N7O2/c1-17(2)23-20(6-5-11-32-23)24-33-14-21-26(35-24)38(27(39)37(21)12-13-40-4)15-18-7-9-19(10-8-18)25-34-22(16-36(25)3)28(29,30)31/h5-11,14,16-17H,12-13,15H2,1-4H3 |
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| InChIKey | GYHBGPIBXOWWJQ-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 92.65 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.57 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129140223) is 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is COCCn1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21.
What is the InChIKey of 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is GYHBGPIBXOWWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-17(2)23-20(6-5-11-32-23)24-33-14-21-26(35-24)38(27(39)37(21)12-13-40-4)15-18-7-9-19(10-8-18)25-34-22(16-36(25)3)28(29,30)31/h5-11,14,16-17H,12-13,15H2,1-4H3.
What are the key properties of 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 551.57 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129140223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).