About 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90403027) has the molecular formula C22H19ClF3N5O5
and a molecular weight of 525.87 g/mol. Its IUPAC name is 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
Molecular Properties
| Compound Name | 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione |
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| PubChem CID | 90403027 |
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| Molecular Formula | C22H19ClF3N5O5 |
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| Molecular Weight | 525.87 g/mol |
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| Exact Mass | 525.10 |
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| IUPAC Name | 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione |
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| SMILES | Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)nc1 |
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| InChI | InChI=1S/C22H19ClF3N5O5/c1-29-18-17(19(33)30(21(29)34)8-3-9-32)31(12-13-6-7-16(23)27-11-13)20(28-18)35-14-4-2-5-15(10-14)36-22(24,25)26/h2,4-7,10-11,32H,3,8-9,12H2,1H3 |
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| InChIKey | KVUUJJYTRMASDC-UHFFFAOYSA-N |
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| XLogP | 3.07 |
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| TPSA | 113.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.87 |
| LogP ≤ 5 | 3.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90403027) is 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)nc1.
What is the InChIKey of 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is KVUUJJYTRMASDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O5/c1-29-18-17(19(33)30(21(29)34)8-3-9-32)31(12-13-6-7-16(23)27-11-13)20(28-18)35-14-4-2-5-15(10-14)36-22(24,25)26/h2,4-7,10-11,32H,3,8-9,12H2,1H3.
What are the key properties of 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 525.87 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).