About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (PubChem CID 90402863) has the molecular formula C26H26ClF3N4O5
and a molecular weight of 566.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.
Molecular Properties
| Compound Name | 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione |
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| PubChem CID | 90402863 |
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| Molecular Formula | C26H26ClF3N4O5 |
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| Molecular Weight | 566.96 g/mol |
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| Exact Mass | 566.15 |
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| IUPAC Name | 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione |
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| SMILES | Cn1c(=O)n(CCCO)c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C26H26ClF3N4O5/c1-32-23-22(24(36)33(25(32)37)12-4-13-35)34(16-17-8-10-18(27)11-9-17)21(31-23)7-3-14-38-19-5-2-6-20(15-19)39-26(28,29)30/h2,5-6,8-11,15,35H,3-4,7,12-14,16H2,1H3 |
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| InChIKey | DBNARIQIRBMTTH-UHFFFAOYSA-N |
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| XLogP | 3.89 |
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| TPSA | 100.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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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 | 566.96 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 1 |
| 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 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (CID 90402863) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?
The InChIKey is DBNARIQIRBMTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5/c1-32-23-22(24(36)33(25(32)37)12-4-13-35)34(16-17-8-10-18(27)11-9-17)21(31-23)7-3-14-38-19-5-2-6-20(15-19)39-26(28,29)30/h2,5-6,8-11,15,35H,3-4,7,12-14,16H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione has a molecular weight of 566.96 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is sourced from PubChem (CID 90402863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).