About 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (PubChem CID 59856921) has the molecular formula C29H35FN4O5S
and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone |
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| PubChem CID | 59856921 |
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| Molecular Formula | C29H35FN4O5S |
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| Molecular Weight | 570.69 g/mol |
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| Exact Mass | 570.23 |
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| IUPAC Name | 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone |
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| SMILES | CCN(CC)c1ccc(C(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)cc1 |
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| InChI | InChI=1S/C29H35FN4O5S/c1-5-34(6-2)22-9-7-21(8-10-22)26(35)18-33-15-13-23(14-16-33)38-28-20(3)29(32-19-31-28)39-27-12-11-24(17-25(27)30)40(4,36)37/h7-12,17,19,23H,5-6,13-16,18H2,1-4H3 |
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| InChIKey | OILAFPLLAZHETH-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 101.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.69 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (CID 59856921) is 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is CCN(CC)c1ccc(C(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is OILAFPLLAZHETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5S/c1-5-34(6-2)22-9-7-21(8-10-22)26(35)18-33-15-13-23(14-16-33)38-28-20(3)29(32-19-31-28)39-27-12-11-24(17-25(27)30)40(4,36)37/h7-12,17,19,23H,5-6,13-16,18H2,1-4H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 570.69 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 59856921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).