About 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129140057) has the molecular formula C27H26F3N7O
and a molecular weight of 521.55 g/mol. Its IUPAC name is 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
Molecular Properties
| Compound Name | 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one |
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| PubChem CID | 129140057 |
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| Molecular Formula | C27H26F3N7O |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one |
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| SMILES | CC(C)c1ncccc1-c1ncc2c(n1)n([C@@H](C)c1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C |
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| InChI | InChI=1S/C27H26F3N7O/c1-15(2)22-19(7-6-12-31-22)23-32-13-20-25(34-23)37(26(38)36(20)5)16(3)17-8-10-18(11-9-17)24-33-21(14-35(24)4)27(28,29)30/h6-16H,1-5H3/t16-/m0/s1 |
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| InChIKey | GQUXFOAFVPLTDT-INIZCTEOSA-N |
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| XLogP | 5.34 |
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| TPSA | 83.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129140057) is 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n([C@@H](C)c1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C.
What is the InChIKey of 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is GQUXFOAFVPLTDT-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-15(2)22-19(7-6-12-31-22)23-32-13-20-25(34-23)37(26(38)36(20)5)16(3)17-8-10-18(11-9-17)24-33-21(14-35(24)4)27(28,29)30/h6-16H,1-5H3/t16-/m0/s1.
What are the key properties of 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 521.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129140057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).