About 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 10311156) has the molecular formula C26H21F3N6O
and a molecular weight of 490.49 g/mol. Its IUPAC name is 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile |
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| PubChem CID | 10311156 |
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| Molecular Formula | C26H21F3N6O |
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| Molecular Weight | 490.49 g/mol |
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| Exact Mass | 490.17 |
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| IUPAC Name | 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile |
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| SMILES | COc1ccccc1-c1cc(NCCNc2ccc(C#N)cn2)nc(-c2ccccc2C(F)(F)F)n1 |
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| InChI | InChI=1S/C26H21F3N6O/c1-36-22-9-5-3-7-19(22)21-14-24(32-13-12-31-23-11-10-17(15-30)16-33-23)35-25(34-21)18-6-2-4-8-20(18)26(27,28)29/h2-11,14,16H,12-13H2,1H3,(H,31,33)(H,32,34,35) |
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| InChIKey | PXFKQVLVJOKGEX-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 95.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 490.49 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 10311156) is 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is COc1ccccc1-c1cc(NCCNc2ccc(C#N)cn2)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is PXFKQVLVJOKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-36-22-9-5-3-7-19(22)21-14-24(32-13-12-31-23-11-10-17(15-30)16-33-23)35-25(34-21)18-6-2-4-8-20(18)26(27,28)29/h2-11,14,16H,12-13H2,1H3,(H,31,33)(H,32,34,35).
What are the key properties of 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 490.49 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[6-(2-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 10311156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).