About (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
(E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 59404843) has the molecular formula C26H28Cl2FN5O3
and a molecular weight of 548.45 g/mol. Its IUPAC name is (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| PubChem CID | 59404843 |
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| Molecular Formula | C26H28Cl2FN5O3 |
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| Molecular Weight | 548.45 g/mol |
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| Exact Mass | 547.16 |
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| IUPAC Name | (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| SMILES | COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/CN(C)C)CC1 |
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| InChI | InChI=1S/C26H28Cl2FN5O3/c1-33(2)10-4-5-23(35)34-11-8-16(9-12-34)37-22-13-17-20(14-21(22)36-3)30-15-31-26(17)32-19-7-6-18(27)24(28)25(19)29/h4-7,13-16H,8-12H2,1-3H3,(H,30,31,32)/b5-4+ |
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| InChIKey | SMMWKNRTEKQDCC-SNAWJCMRSA-N |
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| XLogP | 5.32 |
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| TPSA | 79.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.45 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', '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)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 59404843) is (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/CN(C)C)CC1.
What is the InChIKey of (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is SMMWKNRTEKQDCC-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O3/c1-33(2)10-4-5-23(35)34-11-8-16(9-12-34)37-22-13-17-20(14-21(22)36-3)30-15-31-26(17)32-19-7-6-18(27)24(28)25(19)29/h4-7,13-16H,8-12H2,1-3H3,(H,30,31,32)/b5-4+.
What are the key properties of (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 548.45 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 59404843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).