About 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139903) has the molecular formula C26H25F3N8O2
and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
Molecular Properties
| Compound Name | 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one |
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| PubChem CID | 129139903 |
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| Molecular Formula | C26H25F3N8O2 |
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| Molecular Weight | 538.53 g/mol |
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| Exact Mass | 538.21 |
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| IUPAC Name | 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one |
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| SMILES | CCOCCNc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1 |
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| InChI | InChI=1S/C26H25F3N8O2/c1-3-39-12-11-31-21-18(5-4-10-30-21)22-32-13-19-24(35-22)37(25(38)33-19)14-16-6-8-17(9-7-16)23-34-20(15-36(23)2)26(27,28)29/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,30,31)(H,33,38) |
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| InChIKey | RNZXHCFYDBJLOT-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 115.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.53 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139903) is 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CCOCCNc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is RNZXHCFYDBJLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-3-39-12-11-31-21-18(5-4-10-30-21)22-32-13-19-24(35-22)37(25(38)33-19)14-16-6-8-17(9-7-16)23-34-20(15-36(23)2)26(27,28)29/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,30,31)(H,33,38).
What are the key properties of 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 538.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).