About (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
(Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 25125421) has the molecular formula C24H24ClF2N5O3
and a molecular weight of 503.94 g/mol. Its IUPAC name is (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
Molecular Properties
| Compound Name | (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| PubChem CID | 25125421 |
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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 | (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| SMILES | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CN(C(=O)/C=C\CN(C)C)C1 |
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| InChI | InChI=1S/C24H24ClF2N5O3/c1-31(2)8-4-5-21(33)32-11-14(12-32)35-20-9-15-18(10-19(20)34-3)28-13-29-24(15)30-17-7-6-16(26)22(25)23(17)27/h4-7,9-10,13-14H,8,11-12H2,1-3H3,(H,28,29,30)/b5-4- |
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| InChIKey | WEDFKOMMVMXZOX-PLNGDYQASA-N |
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| XLogP | 4.02 |
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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 | 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 | 4.02 |
| 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 (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 25125421) is (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CN(C(=O)/C=C\CN(C)C)C1.
What is the InChIKey of (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is WEDFKOMMVMXZOX-PLNGDYQASA-N. The full InChI is InChI=1S/C24H24ClF2N5O3/c1-31(2)8-4-5-21(33)32-11-14(12-32)35-20-9-15-18(10-19(20)34-3)28-13-29-24(15)30-17-7-6-16(26)22(25)23(17)27/h4-7,9-10,13-14H,8,11-12H2,1-3H3,(H,28,29,30)/b5-4-.
What are the key properties of (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 503.94 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 25125421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).