N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

  • Description:
  • Formula: C29H35ClFN7O3
  • Molar mass: 584.1 g mol-1
  • InChI Key: BTMKEDDEMKKSEF-QGZVFWFLSA-N
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

Identifiers (13)

  • Connectivity SMILES string: CC(C)(C1=CC(=C(C=C1NC2=NC(=NC=C2)NC3=C(C=C(C(=C3)NC(=O)C=C)N4CCC(C4)N(C)C)OC)Cl)F)O (Source: PubChem)
  • SMILES String: CC(C)(C1=CC(=C(C=C1NC2=NC(=NC=C2)NC3=C(C=C(C(=C3)NC(=O)C=C)N4CC[C@H](C4)N(C)C)OC)Cl)F)O (Source: PubChem)
  • IUPAC Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (Source: PubChem)
  • Standard InChI: InChI=1S/C29H35ClFN7O3/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36)/t17-/m1/s1 (Source: PubChem)
  • Standard InChIKey: BTMKEDDEMKKSEF-QGZVFWFLSA-N (Source: PubChem)
  • CAS Registry Number: 2370013-12-8 (Source: PubChem)
  • ChEMBL ID: CHEMBL5314564 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID701376536 (Source: PubChem)
  • Connectivity SMILES string: C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1 (Source: ChEMBL)
  • Preferred Name: SUNVOZERTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C29H35ClFN7O3/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36)/t17-/m1/s1 (Source: ChEMBL)
  • Standard InChIKey: BTMKEDDEMKKSEF-QGZVFWFLSA-N (Source: ChEMBL)
  • US Adopted Name: Sunvozertinib (Source: ChEMBL)

    • Sources: PubChem (8) ChEMBL (5)

    Data (32)

  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 583.2473939 Da (Source: PubChem)
  • Molecule statistics: 41 (Source: PubChem)
  • Molecule statistics: 10 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 885 (Source: PubChem)
  • Stuctural analysis: 442.5 (Source: PubChem)
  • Mass parameters: 584.1 g/mol (Source: PubChem)
  • Mass parameters: 583.2473939 Da (Source: PubChem)
  • Molecule statistics: 10 (Source: PubChem)
  • Surface parameters: 115 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 5.26 (Source: ChEMBL)
  • Molecule statistics: 41 (Source: ChEMBL)
  • Molecule statistics: 9 (Source: ChEMBL)
  • Molecule statistics: 4 (Source: ChEMBL)
  • Mass parameters: 584.10 g/mol (Source: ChEMBL)
  • Mass parameters: 584.10 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.24 (Source: ChEMBL)
  • Molecule statistics: 114.88 (Source: ChEMBL)
  • Molecule statistics: 0.24 (Source: ChEMBL)
  • Molecule statistics: 10 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (7)

  • Chemical formula: C29H35ClFN7O3 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C29H35ClFN7O3 (Source: ChEMBL)
  • Molecule type: Small molecule (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 (6)