(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

  • Description:
  • Formula: C24H25ClFN5O3
  • Molar mass: 485.9 g mol-1
  • InChI Key: ULXXDDBFHOBEHA-CWDCEQMOSA-N
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

Identifiers (22)

  • Standard InChI: InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 (Source: PubChem)
  • IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (Source: PubChem)
  • PubChem CID: 10184653 (Source: PubChem)
  • SMILES String: CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4 (Source: PubChem)
  • CAS Registry Number: 850140-72-6 (Source: PubChem)
  • Connectivity SMILES string: CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4 (Source: PubChem)
  • Standard InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N (Source: PubChem)
  • ChEMBL ID: CHEMBL1173655 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID20893451 (Source: PubChem)
  • European Community Number: 810-720-4 (Source: PubChem)
  • Wikidata ID: Q4688818 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID301323466 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EB03 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Afatinib (Source: ChEMBL)
  • British National Formulary: Afatinib (Source: ChEMBL)
  • Connectivity SMILES string: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 (Source: ChEMBL)
  • International Nonproprietary Name: Afatinib (Source: ChEMBL)
  • Merck Index Name: Afatinib (Source: ChEMBL)
  • Preferred Name: AFATINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 (Source: ChEMBL)
  • Standard InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N (Source: ChEMBL)
  • US Adopted Name: Afatinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (10)

    Data (40)

  • Thermodynamic parameters: 3.6 (Source: PubChem)
  • Surface parameters: 34 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Stuctural analysis: 702 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Surface parameters: 88.6 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Thermodynamic parameters: 3.6 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Mass parameters: 485.1629955 Da (Source: PubChem)
  • Molecule statistics: 34 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 702 (Source: PubChem)
  • Stuctural analysis: 363.9 (Source: PubChem)
  • Mass parameters: 485.9 g/mol (Source: PubChem)
  • Mass parameters: 485.1629955 Da (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Surface parameters: 88.6 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 4.39 (Source: ChEMBL)
  • Molecule statistics: 34 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 485.95 g/mol (Source: ChEMBL)
  • Mass parameters: 485.95 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.14 (Source: ChEMBL)
  • Molecule statistics: 88.61 (Source: ChEMBL)
  • Molecule statistics: 0.46 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)

    • Sources: PubChem (29) ChEMBL (11)

    Information (7)

  • Chemical formula: C24H25ClFN5O3 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C24H25ClFN5O3 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: tyrosine kinase inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)