About (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (PubChem CID 71513823) has the molecular formula C28H28ClFN6O3
and a molecular weight of 551.02 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide |
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| PubChem CID | 71513823 |
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| Molecular Formula | C28H28ClFN6O3 |
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| Molecular Weight | 551.02 g/mol |
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| Exact Mass | 550.19 |
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| IUPAC Name | (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide |
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| SMILES | CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C |
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| InChI | InChI=1S/C28H28ClFN6O3/c1-4-38-26-15-23-20(14-24(26)35-28(37)22(30)10-12-36(2)3)27(33-17-32-23)34-18-8-9-25(21(29)13-18)39-16-19-7-5-6-11-31-19/h5-11,13-15,17H,4,12,16H2,1-3H3,(H,35,37)(H,32,33,34)/b22-10+ |
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| InChIKey | LHHLPNVJMCVRGH-LSHDLFTRSA-N |
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| XLogP | 5.75 |
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| TPSA | 101.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.02 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (CID 71513823) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C\CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The InChIKey is LHHLPNVJMCVRGH-LSHDLFTRSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-4-38-26-15-23-20(14-24(26)35-28(37)22(30)10-12-36(2)3)27(33-17-32-23)34-18-8-9-25(21(29)13-18)39-16-19-7-5-6-11-31-19/h5-11,13-15,17H,4,12,16H2,1-3H3,(H,35,37)(H,32,33,34)/b22-10+.
What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide has a molecular weight of 551.02 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is sourced from PubChem (CID 71513823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).