About (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
(E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 59404846) has the molecular formula C24H24ClF2N5O2
and a molecular weight of 487.94 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| PubChem CID | 59404846 |
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| Molecular Formula | C24H24ClF2N5O2 |
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| Molecular Weight | 487.94 g/mol |
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| Exact Mass | 487.16 |
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| IUPAC Name | (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| SMILES | CN(C)C/C=C/C(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1 |
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| InChI | InChI=1S/C24H24ClF2N5O2/c1-31(2)10-3-4-21(33)32-11-9-16(13-32)34-15-5-7-19-17(12-15)24(29-14-28-19)30-20-8-6-18(26)22(25)23(20)27/h3-8,12,14,16H,9-11,13H2,1-2H3,(H,28,29,30)/b4-3+/t16-/m0/s1 |
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| InChIKey | BHLOEOVJMXKCRH-CWDCEQMOSA-N |
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| XLogP | 4.40 |
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| TPSA | 70.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 487.94 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 59404846) is (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1.
What is the InChIKey of (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is BHLOEOVJMXKCRH-CWDCEQMOSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2/c1-31(2)10-3-4-21(33)32-11-9-16(13-32)34-15-5-7-19-17(12-15)24(29-14-28-19)30-20-8-6-18(26)22(25)23(20)27/h3-8,12,14,16H,9-11,13H2,1-2H3,(H,28,29,30)/b4-3+/t16-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 487.94 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]oxypyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 59404846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).