N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

  • Description:
  • Formula: C28H33N7O2
  • Molar mass: 499.6 g mol-1
  • InChI Key: DUYJMQONPNNFPI-UHFFFAOYSA-N
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Identifiers (22)

  • Standard InChI: InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) (Source: PubChem)
  • IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (Source: PubChem)
  • PubChem CID: 71496458 (Source: PubChem)
  • SMILES String: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC (Source: PubChem)
  • Connectivity SMILES string: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC (Source: PubChem)
  • Standard InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 1421373-65-0 (Source: PubChem)
  • ChEBI ID: CHEBI:90943 (Source: PubChem)
  • ChEMBL ID: CHEMBL3353410 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID401510212 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID501025961 (Source: PubChem)
  • Wikidata ID: Q21506464 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EB04 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Osimertinib (Source: ChEMBL)
  • British National Formulary: Osimertinib (Source: ChEMBL)
  • Connectivity SMILES string: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C (Source: ChEMBL)
  • International Nonproprietary Name: Osimertinib (Source: ChEMBL)
  • Merck Index Name: Osimertinib (Source: ChEMBL)
  • Preferred Name: OSIMERTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) (Source: ChEMBL)
  • Standard InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Osimertinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (10)

    Data (38)

  • Thermodynamic parameters: 3.7 (Source: PubChem)
  • Surface parameters: 37 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Stuctural analysis: 752 (Source: PubChem)
  • Molecule statistics: 10 (Source: PubChem)
  • Surface parameters: 87.6 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3.7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 499.26957332 Da (Source: PubChem)
  • Molecule statistics: 37 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 752 (Source: PubChem)
  • Stuctural analysis: 395.9 (Source: PubChem)
  • Mass parameters: 499.6 g/mol (Source: PubChem)
  • Mass parameters: 499.26957332 Da (Source: PubChem)
  • Molecule statistics: 10 (Source: PubChem)
  • Surface parameters: 87.6 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 4.51 (Source: ChEMBL)
  • Molecule statistics: 37 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 499.62 g/mol (Source: ChEMBL)
  • Mass parameters: 499.62 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.11 (Source: ChEMBL)
  • Molecule statistics: 87.55 (Source: ChEMBL)
  • Molecule statistics: 0.31 (Source: ChEMBL)
  • Molecule statistics: 10 (Source: ChEMBL)

    • Sources: PubChem (27) ChEMBL (11)

    Information (8)

  • Chemical formula: C28H33N7O2 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C28H33N7O2 (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: epidermal growth factor receptor (EGFR) inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (7)