About 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129139919) has the molecular formula C28H26F3N7O
and a molecular weight of 533.56 g/mol. Its IUPAC name is 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
Molecular Properties
| Compound Name | 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one |
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| PubChem CID | 129139919 |
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| Molecular Formula | C28H26F3N7O |
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| Molecular Weight | 533.56 g/mol |
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| Exact Mass | 533.22 |
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| IUPAC Name | 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one |
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| SMILES | CC(C)c1ncccc1-c1ncc2c(n1)n(C1(c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)CC1)c(=O)n2C |
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| InChI | InChI=1S/C28H26F3N7O/c1-16(2)22-19(6-5-13-32-22)23-33-14-20-25(35-23)38(26(39)37(20)4)27(11-12-27)18-9-7-17(8-10-18)24-34-21(15-36(24)3)28(29,30)31/h5-10,13-16H,11-12H2,1-4H3 |
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| InChIKey | JEMKCKBUJDBXAK-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.56 |
| LogP ≤ 5 | 5.27 |
| 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-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129139919) is 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(C1(c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)CC1)c(=O)n2C.
What is the InChIKey of 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is JEMKCKBUJDBXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-16(2)22-19(6-5-13-32-22)23-33-14-20-25(35-23)38(26(39)37(20)4)27(11-12-27)18-9-7-17(8-10-18)24-34-21(15-36(24)3)28(29,30)31/h5-10,13-16H,11-12H2,1-4H3.
What are the key properties of 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 533.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129139919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).