About 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139823) has the molecular formula C28H27F3N8O
and a molecular weight of 548.57 g/mol. Its IUPAC name is 9-[[4-[1-(1-methylazetidin-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-(1-methylazetidin-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 | 129139823 |
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| Molecular Formula | C28H27F3N8O |
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| Molecular Weight | 548.57 g/mol |
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| Exact Mass | 548.23 |
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| IUPAC Name | 9-[[4-[1-(1-methylazetidin-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)cn4C4CN(C)C4)cc3)c2n1 |
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| InChI | InChI=1S/C28H27F3N8O/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(36-24)39(27(40)34-21)12-17-6-8-18(9-7-17)25-35-22(28(29,30)31)15-38(25)19-13-37(3)14-19/h4-11,15-16,19H,12-14H2,1-3H3,(H,34,40) |
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| InChIKey | WAHHFBXMGURARX-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 97.52 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.57 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-[[4-[1-(1-methylazetidin-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-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129139823) is 9-[[4-[1-(1-methylazetidin-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-(1-methylazetidin-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-(1-methylazetidin-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)cn4C4CN(C)C4)cc3)c2n1.
What is the InChIKey of 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is WAHHFBXMGURARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(36-24)39(27(40)34-21)12-17-6-8-18(9-7-17)25-35-22(28(29,30)31)15-38(25)19-13-37(3)14-19/h4-11,15-16,19H,12-14H2,1-3H3,(H,34,40).
What are the key properties of 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[1-(1-methylazetidin-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 548.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(1-methylazetidin-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 129139823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).