About ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129024035) has the molecular formula C28H33FN6O3
and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| PubChem CID | 129024035 |
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| Molecular Formula | C28H33FN6O3 |
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| Molecular Weight | 520.61 g/mol |
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| Exact Mass | 520.26 |
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| IUPAC Name | ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| SMILES | [H]/N=C(/c1c(-c2cnc(N(C)C3CCOCC3)nc2)cc(C(=O)OCC)nc1Nc1ccc(F)cc1)C(C)C |
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| InChI | InChI=1S/C28H33FN6O3/c1-5-38-27(36)23-14-22(18-15-31-28(32-16-18)35(4)21-10-12-37-13-11-21)24(25(30)17(2)3)26(34-23)33-20-8-6-19(29)7-9-20/h6-9,14-17,21,30H,5,10-13H2,1-4H3,(H,33,34)/b30-25+ |
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| InChIKey | ZHGDRQHNOHUFCP-QCWLDUFUSA-N |
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| XLogP | 5.24 |
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| TPSA | 113.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.61 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129024035) is ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2cnc(N(C)C3CCOCC3)nc2)cc(C(=O)OCC)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is ZHGDRQHNOHUFCP-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-5-38-27(36)23-14-22(18-15-31-28(32-16-18)35(4)21-10-12-37-13-11-21)24(25(30)17(2)3)26(34-23)33-20-8-6-19(29)7-9-20/h6-9,14-17,21,30H,5,10-13H2,1-4H3,(H,33,34)/b30-25+.
What are the key properties of ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129024035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).