1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

  • Description:
  • Formula: C22H22N6O3
  • Molar mass: 418.4 g mol-1
  • InChI Key: KEIPNCCJPRMIAX-HNNXBMFYSA-N
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

Identifiers (18)

  • Standard InChI: InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 (Source: PubChem)
  • IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (Source: PubChem)
  • PubChem CID: 71621331 (Source: PubChem)
  • SMILES String: COC1=CC(=CC(=C1)C#CC2=NN(C3=NC=NC(=C23)N)[C@H]4CCN(C4)C(=O)C=C)OC (Source: PubChem)
  • ChEMBL ID: CHEMBL3701238 (Source: PubChem)
  • CAS Registry Number: 1448169-71-8 (Source: PubChem)
  • Connectivity SMILES string: COC1=CC(=CC(=C1)C#CC2=NN(C3=NC=NC(=C23)N)C4CCN(C4)C(=O)C=C)OC (Source: PubChem)
  • Standard InChIKey: KEIPNCCJPRMIAX-HNNXBMFYSA-N (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID501358510 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EN04 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Futibatinib (Source: ChEMBL)
  • Connectivity SMILES string: C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 (Source: ChEMBL)
  • European Medicines Agency Name: Futibatinib (Source: ChEMBL)
  • International Nonproprietary Name: Futibatinib (Source: ChEMBL)
  • Preferred Name: FUTIBATINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 (Source: ChEMBL)
  • Standard InChIKey: KEIPNCCJPRMIAX-HNNXBMFYSA-N (Source: ChEMBL)
  • US Adopted Name: Futibatinib (Source: ChEMBL)

    • Sources: PubChem (9) ChEMBL (9)

    Data (40)

  • Mass parameters: 418.17533859 (Source: PubChem)
  • Surface parameters: 108 (Source: PubChem)
  • Thermodynamic parameters: 2 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 31 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 6 (Source: PubChem)
  • Stuctural analysis: 723 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 2 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 418.17533859 Da (Source: PubChem)
  • Molecule statistics: 31 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 723 (Source: PubChem)
  • Stuctural analysis: 322.7 (Source: PubChem)
  • Mass parameters: 418.4 g/mol (Source: PubChem)
  • Mass parameters: 418.17533859 Da (Source: PubChem)
  • Molecule statistics: 6 (Source: PubChem)
  • Surface parameters: 108 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 1.78 (Source: ChEMBL)
  • Molecule statistics: 31 (Source: ChEMBL)
  • Molecule statistics: 8 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 418.46 g/mol (Source: ChEMBL)
  • Mass parameters: 418.46 g/mol (Source: ChEMBL)
  • Molecule statistics: -0.80 (Source: ChEMBL)
  • Molecule statistics: 108.39 (Source: ChEMBL)
  • Molecule statistics: 0.51 (Source: ChEMBL)
  • Molecule statistics: 4 (Source: ChEMBL)

    • Sources: PubChem (29) ChEMBL (11)

    Information (7)

  • Chemical formula: C22H22N6O3 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C22H22N6O3 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: tyrosine kinase inhibitors: Philadelphia chromosome (BCR-ABL) inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)