(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

  • Description:
  • Formula: C17H18N6
  • Molar mass: 306.4 g mol-1
  • InChI Key: HFNKQEVNSGCOJV-OAHLLOKOSA-N
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

Identifiers (24)

  • Standard InChI: InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 (Source: PubChem)
  • IUPAC Name: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (Source: PubChem)
  • PubChem CID: 25126798 (Source: PubChem)
  • SMILES String: C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 (Source: PubChem)
  • CAS Registry Number: 941678-49-5 (Source: PubChem)
  • Connectivity SMILES string: C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 (Source: PubChem)
  • Standard InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N (Source: PubChem)
  • ChEBI ID: CHEBI:66919 (Source: PubChem)
  • ChEMBL ID: CHEMBL1789941 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID40163421 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID10240930 (Source: PubChem)
  • European Community Number: 107-728-9 (Source: PubChem)
  • Wikidata ID: Q7383611 (Source: PubChem)
  • WHO ATC Classification Drug Code: D11AH09 (Source: ChEMBL)
  • WHO ATC Classification Drug Code: L01EJ01 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Ruxolitinib (Source: ChEMBL)
  • British National Formulary: Ruxolitinib (Source: ChEMBL)
  • Connectivity SMILES string: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 (Source: ChEMBL)
  • International Nonproprietary Name: Ruxolitinib (Source: ChEMBL)
  • Merck Index Name: Ruxolitinib (Source: ChEMBL)
  • Preferred Name: RUXOLITINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 (Source: ChEMBL)
  • Standard InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N (Source: ChEMBL)
  • US Adopted Name: Ruxolitinib (Source: ChEMBL)
  • Data (39)

  • Thermodynamic parameters: 2.1 (Source: PubChem)
  • Surface parameters: 23 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Stuctural analysis: 453 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Surface parameters: 83.2 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 2.1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 306.15929460 Da (Source: PubChem)
  • Molecule statistics: 23 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 453 (Source: PubChem)
  • Stuctural analysis: 238.1 (Source: PubChem)
  • Mass parameters: 306.4 g/mol (Source: PubChem)
  • Mass parameters: 306.15929460 Da (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Surface parameters: 83.2 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 3.47 (Source: ChEMBL)
  • Molecule statistics: 23 (Source: ChEMBL)
  • Molecule statistics: 5 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 306.37 g/mol (Source: ChEMBL)
  • Mass parameters: 306.37 g/mol (Source: ChEMBL)
  • Molecule statistics: -0.90 (Source: ChEMBL)
  • Molecule statistics: 83.18 (Source: ChEMBL)
  • Molecule statistics: 0.80 (Source: ChEMBL)
  • Molecule statistics: 4 (Source: ChEMBL)
  • Information (8)

  • Chemical formula: C17H18N6 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C17H18N6 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Natural product: 1 (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: deuterated compounds; tyrosine kinase inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)