3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

  • Description:
  • Formula: C29H28N6O2
  • Molar mass: 492.6 g mol-1
  • InChI Key: AHYMHWXQRWRBKT-UHFFFAOYSA-N
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

Identifiers (19)

  • Standard InChI: InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3 (Source: PubChem)
  • IUPAC Name: 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (Source: PubChem)
  • PubChem CID: 25171648 (Source: PubChem)
  • SMILES String: CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CN4C(=O)C=CC(=N4)C5=CC=CC(=C5)C#N (Source: PubChem)
  • CAS Registry Number: 1100598-32-0 (Source: PubChem)
  • Connectivity SMILES string: CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CN4C(=O)C=CC(=N4)C5=CC=CC(=C5)C#N (Source: PubChem)
  • Standard InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N (Source: PubChem)
  • ChEMBL ID: CHEMBL3402762 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID0071623 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID70149132 (Source: PubChem)
  • Wikidata ID: Q27088961 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EX21 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Tepotinib (Source: ChEMBL)
  • Connectivity SMILES string: CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1 (Source: ChEMBL)
  • International Nonproprietary Name: Tepotinib (Source: ChEMBL)
  • Preferred Name: TEPOTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3 (Source: ChEMBL)
  • Standard InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Tepotinib (Source: ChEMBL)

    • Sources: PubChem (11) ChEMBL (8)

    Data (30)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3.4 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 492.22737416 Da (Source: PubChem)
  • Molecule statistics: 37 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 880 (Source: PubChem)
  • Stuctural analysis: 386.9 (Source: PubChem)
  • Mass parameters: 492.6 g/mol (Source: PubChem)
  • Mass parameters: 492.22737416 Da (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 94.7 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 4.01 (Source: ChEMBL)
  • Molecule statistics: 37 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Mass parameters: 492.58 g/mol (Source: ChEMBL)
  • Mass parameters: 492.58 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.73 (Source: ChEMBL)
  • Molecule statistics: 96.93 (Source: ChEMBL)
  • Molecule statistics: 0.38 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (10)

    Information (7)

  • Chemical formula: C29H28N6O2 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C29H28N6O2 (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)