About (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide
(E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide (PubChem CID 42625508) has the molecular formula C26H24N6O2
and a molecular weight of 452.52 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide |
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| PubChem CID | 42625508 |
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| Molecular Formula | C26H24N6O2 |
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| Molecular Weight | 452.52 g/mol |
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| Exact Mass | 452.20 |
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| IUPAC Name | (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide |
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| SMILES | Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C26H24N6O2/c1-18-4-10-22(29-16-20-7-5-19(6-8-20)9-11-25(33)32-34)15-24(18)31-26-28-14-12-23(30-26)21-3-2-13-27-17-21/h2-15,17,29,34H,16H2,1H3,(H,32,33)(H,28,30,31)/b11-9+ |
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| InChIKey | HIRRHXZKTMZOHN-PKNBQFBNSA-N |
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| XLogP | 4.72 |
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| TPSA | 112.06 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 452.52 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide (CID 42625508) is (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide is Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide?
The InChIKey is HIRRHXZKTMZOHN-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-18-4-10-22(29-16-20-7-5-19(6-8-20)9-11-25(33)32-34)15-24(18)31-26-28-14-12-23(30-26)21-3-2-13-27-17-21/h2-15,17,29,34H,16H2,1H3,(H,32,33)(H,28,30,31)/b11-9+.
What are the key properties of (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide has a molecular weight of 452.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 42625508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).