About 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129140148) has the molecular formula C26H22F5N7O
and a molecular weight of 543.50 g/mol. Its IUPAC name is 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
Molecular Properties
| Compound Name | 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one |
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| PubChem CID | 129140148 |
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| Molecular Formula | C26H22F5N7O |
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| Molecular Weight | 543.50 g/mol |
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| Exact Mass | 543.18 |
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| IUPAC Name | 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one |
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| SMILES | CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1cc(F)c(-c3nc(C(F)(F)F)cn3C)c(F)c1)c(=O)n2C |
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| InChI | InChI=1S/C26H22F5N7O/c1-13(2)21-15(6-5-7-32-21)22-33-10-18-23(35-22)38(25(39)37(18)4)11-14-8-16(27)20(17(28)9-14)24-34-19(12-36(24)3)26(29,30)31/h5-10,12-13H,11H2,1-4H3 |
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| InChIKey | KWHVRRMUNMQDPR-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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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 | 543.50 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129140148) is 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1cc(F)c(-c3nc(C(F)(F)F)cn3C)c(F)c1)c(=O)n2C.
What is the InChIKey of 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is KWHVRRMUNMQDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N7O/c1-13(2)21-15(6-5-7-32-21)22-33-10-18-23(35-22)38(25(39)37(18)4)11-14-8-16(27)20(17(28)9-14)24-34-19(12-36(24)3)26(29,30)31/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 543.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129140148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).