About 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129139925) has the molecular formula C28H26F3N7O3S
and a molecular weight of 597.62 g/mol. Its IUPAC name is 7-(1,1-dioxothietan-3-yl)-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-(1,1-dioxothietan-3-yl)-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 | 129139925 |
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| Molecular Formula | C28H26F3N7O3S |
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| Molecular Weight | 597.62 g/mol |
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| Exact Mass | 597.18 |
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| IUPAC Name | 7-(1,1-dioxothietan-3-yl)-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 | CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CS(=O)(=O)C1 |
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| InChI | InChI=1S/C28H26F3N7O3S/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-42(40,41)15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31/h4-11,13,16,19H,12,14-15H2,1-3H3 |
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| InChIKey | LOPAZQRSEQHQIO-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 117.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 597.62 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]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 7-(1,1-dioxothietan-3-yl)-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-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129139925) is 7-(1,1-dioxothietan-3-yl)-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-(1,1-dioxothietan-3-yl)-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-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CS(=O)(=O)C1.
What is the InChIKey of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is LOPAZQRSEQHQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-42(40,41)15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31/h4-11,13,16,19H,12,14-15H2,1-3H3.
What are the key properties of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
7-(1,1-dioxothietan-3-yl)-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 597.62 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-dioxothietan-3-yl)-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 129139925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).