2-Butenamide,4-(dimethylamino)-N-[4-[[3,6-dioxo-4-(phenylmethoxy)-1,4-cyclohexadien-1-yl]amino]-7-ethoxy-6-quinazolinyl]-,(2E)-
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Basic information
- CAS
870962-74-6- Standard SMILES
CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C- InChIKey
OZJNFEMRGXMBKA-DHZHZOJOSA-N- Molecular formula
- C29H29N5O5
- Average molar mass
- 527.6 g/mol
- Monoisotopic mass
- 527.21686904
Names & identifiers
- Preferred name
- 2-Butenamide,4-(dimethylamino)-N-[4-[[3,6-dioxo-4-(phenylmethoxy)-1,4-cyclohexadien-1-yl]amino]-7-ethoxy-6-quinazolinyl]-,(2E)-
- IUPAC
- (E)-4-(dimethylamino)-N-[4-[(3,6-dioxo-4-phenylmethoxycyclohexa-1,4-dien-1-yl)amino]-7-ethoxyquinazolin-6-yl]but-2-enamide
- English name
- 2-ButenaMide, 4-(diMethylaMino)-N-[4-[[3,6-dioxo-4-(phenylMethoxy)-1,4-cyclohexadien-1-yl]aMino]-7-ethoxy-6-quinazolinyl]-, (2E)-
- Molecular formula
- C29H29N5O5
- Molecular weight
- 527.57106
Names & synonyms
870962-74-6CHEMBL2436292-Butenamide,4-(dimethylamino)-N-[4-[[3,6-dioxo-4-(phenylmethoxy)-1,4-cyclohexadien-1-yl]amino]-7-ethoxy-6-quinazolinyl]-,(2E)-2-Butenamide, 4-(dimethylamino)-N-[4-[[3,6-dioxo-4-(phenylmethoxy)-1,4-cyclohexadien-1-yl]amino]-7-ethoxy-6-quinazolinyl]-, (2E)-EGFR/VEGFR2-IN-4orb2814622SCHEMBL5652584BDBM50209879CS-0002573T203102(2E)-N-(4-{[4-(benzyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl]amino}-7-ethoxyquinazolin-6-yl)-4-(dimethylamino)but-2-enamide(E)-4-(dimethylamino)-N-[4-[(3,6-dioxo-4-phenylmethoxycyclohexa-1,4-dien-1-yl)amino]-7-ethoxyquinazolin-6-yl]but-2-enamide
Database identifiers
- CAS
870962-74-6- PubChem CID
- 44428890
- ChEMBL
CHEMBL243629
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 971
Chemistry & industry
Applications
UsesEGFR/VEGFR2-IN-4 (Compound 19) is the irreversible inhibitor for EGFR and VEGFR-2 with IC50 of 18.7 nM and 102.3 nM, under the presence of 1 μM ATP[1].
Related reactions
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Compound notes
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