About (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide
(E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide (PubChem CID 71014734) has the molecular formula C25H26FN7O
and a molecular weight of 459.53 g/mol. Its IUPAC name is (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide |
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| PubChem CID | 71014734 |
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| Molecular Formula | C25H26FN7O |
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| Molecular Weight | 459.53 g/mol |
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| Exact Mass | 459.22 |
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| IUPAC Name | (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide |
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| SMILES | CN(C)C(C)(C)/C=C(\C#N)C(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccccc3)n2)c1 |
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| InChI | InChI=1S/C25H26FN7O/c1-25(2,33(3)4)14-17(15-27)23(34)30-19-11-8-12-20(13-19)31-24-28-16-21(26)22(32-24)29-18-9-6-5-7-10-18/h5-14,16H,1-4H3,(H,30,34)(H2,28,29,31,32)/b17-14+ |
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| InChIKey | PUVOVKKHQQPBLE-SAPNQHFASA-N |
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| XLogP | 4.83 |
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| TPSA | 105.97 Ų |
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| H-Bond Donors | 3 |
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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 | 459.53 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide?
The IUPAC name of (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide (CID 71014734) is (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide?
The canonical SMILES for (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide is CN(C)C(C)(C)/C=C(\C#N)C(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccccc3)n2)c1.
What is the InChIKey of (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide?
The InChIKey is PUVOVKKHQQPBLE-SAPNQHFASA-N. The full InChI is InChI=1S/C25H26FN7O/c1-25(2,33(3)4)14-17(15-27)23(34)30-19-11-8-12-20(13-19)31-24-28-16-21(26)22(32-24)29-18-9-6-5-7-10-18/h5-14,16H,1-4H3,(H,30,34)(H2,28,29,31,32)/b17-14+.
What are the key properties of (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide?
(E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide has a molecular weight of 459.53 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide is sourced from PubChem (CID 71014734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).