N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

  • Description:
  • Formula: C22H23N3O4
  • Molar mass: 393.4 g mol-1
  • InChI Key: AAKJLRGGTJKAMG-UHFFFAOYSA-N
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

Identifiers (21)

  • Standard InChI: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) (Source: PubChem)
  • IUPAC Name: N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (Source: PubChem)
  • PubChem CID: 176870 (Source: PubChem)
  • SMILES String: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC (Source: PubChem)
  • CAS Registry Number: 183321-74-6 (Source: PubChem)
  • Connectivity SMILES string: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC (Source: PubChem)
  • Standard InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N (Source: PubChem)
  • ChEBI ID: CHEBI:114785 (Source: PubChem)
  • ChEMBL ID: CHEMBL553 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID6026454 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID8046454 (Source: PubChem)
  • Wikidata ID: Q418369 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EB02 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Erlotinib (Source: ChEMBL)
  • British National Formulary: Erlotinib (Source: ChEMBL)
  • Connectivity SMILES string: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 (Source: ChEMBL)
  • International Nonproprietary Name: Erlotinib (Source: ChEMBL)
  • Merck Index Name: Erlotinib (Source: ChEMBL)
  • Preferred Name: ERLOTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) (Source: ChEMBL)
  • Standard InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (9)

    Data (38)

  • Thermodynamic parameters: 3.3 (Source: PubChem)
  • Surface parameters: 29 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Stuctural analysis: 525 (Source: PubChem)
  • Molecule statistics: 11 (Source: PubChem)
  • Surface parameters: 74.7 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3.3 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 393.16885622 Da (Source: PubChem)
  • Molecule statistics: 29 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 525 (Source: PubChem)
  • Stuctural analysis: 308.9 (Source: PubChem)
  • Mass parameters: 393.4 g/mol (Source: PubChem)
  • Mass parameters: 393.16885622 Da (Source: PubChem)
  • Molecule statistics: 11 (Source: PubChem)
  • Surface parameters: 74.7 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 3.41 (Source: ChEMBL)
  • Molecule statistics: 29 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 393.44 g/mol (Source: ChEMBL)
  • Mass parameters: 393.44 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.22 (Source: ChEMBL)
  • Molecule statistics: 74.73 (Source: ChEMBL)
  • Molecule statistics: 0.42 (Source: ChEMBL)
  • Molecule statistics: 10 (Source: ChEMBL)

    • Sources: PubChem (27) ChEMBL (11)

    Information (8)

  • Chemical formula: C22H23N3O4 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C22H23N3O4 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Natural product: 1 (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 (7)