N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

  • Description:
  • Formula: C20H21F3N8O3S
  • Molar mass: 510.5 g mol-1
  • InChI Key: FWLMVFUGMHIOAA-UHFFFAOYSA-N
N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

Identifiers (16)

  • Standard InChI: InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) (Source: PubChem)
  • IUPAC Name: N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (Source: PubChem)
  • PubChem CID: 25117126 (Source: PubChem)
  • SMILES String: CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F (Source: PubChem)
  • CAS Registry Number: 1073154-85-4 (Source: PubChem)
  • Connectivity SMILES string: CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F (Source: PubChem)
  • Standard InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N (Source: PubChem)
  • ChEMBL ID: CHEMBL3137331 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID901025937 (Source: PubChem)
  • Wikidata ID: Q27077009 (Source: PubChem)
  • Connectivity SMILES string: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 (Source: ChEMBL)
  • International Nonproprietary Name: Defactinib (Source: ChEMBL)
  • Preferred Name: DEFACTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) (Source: ChEMBL)
  • Standard InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Defactinib (Source: ChEMBL)

    • Sources: PubChem (10) ChEMBL (6)

    Data (32)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 1.4 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 510.14094222 Da (Source: PubChem)
  • Molecule statistics: 35 (Source: PubChem)
  • Molecule statistics: 13 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 804 (Source: PubChem)
  • Stuctural analysis: 365.3 (Source: PubChem)
  • Mass parameters: 510.5 g/mol (Source: PubChem)
  • Mass parameters: 510.14094222 Da (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Surface parameters: 150 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 2.40 (Source: ChEMBL)
  • Molecule statistics: 35 (Source: ChEMBL)
  • Molecule statistics: 9 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Mass parameters: 510.50 g/mol (Source: ChEMBL)
  • Mass parameters: 510.50 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.45 (Source: ChEMBL)
  • Molecule statistics: 142.10 (Source: ChEMBL)
  • Molecule statistics: 0.42 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (7)

  • Chemical formula: C20H21F3N8O3S (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C20H21F3N8O3S (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)