6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

  • Description:
  • Formula: C29H31N7O3
  • Molar mass: 525.6 g mol-1
  • InChI Key: XIIOFHFUYBLOLW-UHFFFAOYSA-N
6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

Identifiers (14)

  • Standard InChI: InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 (Source: PubChem)
  • IUPAC Name: 6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (Source: PubChem)
  • PubChem CID: 134436906 (Source: PubChem)
  • SMILES String: CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)O (Source: PubChem)
  • ChEMBL ID: CHEMBL4559134 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EX22 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Selpercatinib (Source: ChEMBL)
  • Connectivity SMILES string: COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1 (Source: ChEMBL)
  • European Medicines Agency Name: Selpercatinib (Source: ChEMBL)
  • International Nonproprietary Name: Selpercatinib (Source: ChEMBL)
  • Preferred Name: SELPERCATINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 (Source: ChEMBL)
  • Standard InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Selpercatinib (Source: ChEMBL)

    • Sources: PubChem (5) ChEMBL (9)

    Data (22)

  • Mass parameters: 525.24883788 (Source: PubChem)
  • Surface parameters: 112 (Source: PubChem)
  • Thermodynamic parameters: 2.5 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Surface parameters: 39 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Stuctural analysis: 885 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 3.28 (Source: ChEMBL)
  • Molecule statistics: 39 (Source: ChEMBL)
  • Molecule statistics: 10 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 525.61 g/mol (Source: ChEMBL)
  • Mass parameters: 525.61 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.27 (Source: ChEMBL)
  • Molecule statistics: 112.04 (Source: ChEMBL)
  • Molecule statistics: 0.37 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)

    • Sources: PubChem (10) ChEMBL (12)

    Information (6)

  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C29H31N7O3 (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: ChEMBL (6)