About 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine
1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine (PubChem CID 74974776) has the molecular formula C23H25FN6O4S
and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine.
Molecular Properties
| Compound Name | 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine |
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| PubChem CID | 74974776 |
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| Molecular Formula | C23H25FN6O4S |
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| Molecular Weight | 500.56 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine |
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| SMILES | CC(=NOc1ncnc(OC2CCN(c3ncccn3)CC2)c1C)c1ccc(S(C)(=O)=O)cc1F |
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| InChI | InChI=1S/C23H25FN6O4S/c1-15-21(33-17-7-11-30(12-8-17)23-25-9-4-10-26-23)27-14-28-22(15)34-29-16(2)19-6-5-18(13-20(19)24)35(3,31)32/h4-6,9-10,13-14,17H,7-8,11-12H2,1-3H3 |
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| InChIKey | NROWKFDYAUWQLM-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 119.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.56 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine?
The IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine (CID 74974776) is 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine.
What is the SMILES notation for 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine?
The canonical SMILES for 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine is CC(=NOc1ncnc(OC2CCN(c3ncccn3)CC2)c1C)c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine?
The InChIKey is NROWKFDYAUWQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-15-21(33-17-7-11-30(12-8-17)23-25-9-4-10-26-23)27-14-28-22(15)34-29-16(2)19-6-5-18(13-20(19)24)35(3,31)32/h4-6,9-10,13-14,17H,7-8,11-12H2,1-3H3.
What are the key properties of 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine?
1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine has a molecular weight of 500.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine is sourced from PubChem (CID 74974776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).