About (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353220) has the molecular formula C24H20ClFN6O2
and a molecular weight of 478.92 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
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| PubChem CID | 59353220 |
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| Molecular Formula | C24H20ClFN6O2 |
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| Molecular Weight | 478.92 g/mol |
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| Exact Mass | 478.13 |
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| IUPAC Name | (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
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| SMILES | O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1 |
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| InChI | InChI=1S/C24H20ClFN6O2/c25-20-11-17(5-6-21(20)26)31-24-29-13-19(16-3-1-2-15(10-16)4-7-22(33)34)23(32-24)28-9-8-18-12-27-14-30-18/h1-7,10-14H,8-9H2,(H,27,30)(H,33,34)(H2,28,29,31,32)/b7-4+ |
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| InChIKey | JQTRPRXOPYHRGR-QPJJXVBHSA-N |
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| XLogP | 5.16 |
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| TPSA | 115.82 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.92 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353220) is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is JQTRPRXOPYHRGR-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c25-20-11-17(5-6-21(20)26)31-24-29-13-19(16-3-1-2-15(10-16)4-7-22(33)34)23(32-24)28-9-8-18-12-27-14-30-18/h1-7,10-14H,8-9H2,(H,27,30)(H,33,34)(H2,28,29,31,32)/b7-4+.
What are the key properties of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 478.92 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).