About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (PubChem CID 71514054) has the molecular formula C24H24ClF2N5O3
and a molecular weight of 503.94 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide |
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| PubChem CID | 71514054 |
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| Molecular Formula | C24H24ClF2N5O3 |
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| Molecular Weight | 503.94 g/mol |
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| Exact Mass | 503.15 |
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| IUPAC Name | (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide |
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| SMILES | CN(C)C/C=C(/F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |
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| InChI | InChI=1S/C24H24ClF2N5O3/c1-32(2)7-5-19(27)24(33)31-21-10-16-20(11-22(21)35-15-6-8-34-12-15)28-13-29-23(16)30-14-3-4-18(26)17(25)9-14/h3-5,9-11,13,15H,6-8,12H2,1-2H3,(H,31,33)(H,28,29,30)/b19-5+/t15-/m0/s1 |
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| InChIKey | HZBHTRUJNPPRNW-PVYRDDNUSA-N |
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| XLogP | 4.69 |
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| TPSA | 88.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.94 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (CID 71514054) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is CN(C)C/C=C(/F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The InChIKey is HZBHTRUJNPPRNW-PVYRDDNUSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3/c1-32(2)7-5-19(27)24(33)31-21-10-16-20(11-22(21)35-15-6-8-34-12-15)28-13-29-23(16)30-14-3-4-18(26)17(25)9-14/h3-5,9-11,13,15H,6-8,12H2,1-2H3,(H,31,33)(H,28,29,30)/b19-5+/t15-/m0/s1.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide has a molecular weight of 503.94 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is sourced from PubChem (CID 71514054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).