ChemSpider 2D Image | Spebrutinib | C22H22FN5O3


  • Molecular FormulaC22H22FN5O3
  • Average mass423.440 Da
  • Monoisotopic mass423.170654 Da
  • ChemSpider ID29361342

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1202757-89-8 [RN]
2-Propenamide, N-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]amino]-4-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
AVL 292
espebrutinib [Spanish] [INN]
N-{3-[(5-Fluor-2-{[4-(2-methoxyethoxy)phenyl]amino}-4-pyrimidinyl)amino]phenyl}acrylamid [German] [ACD/IUPAC Name]
N-{3-[(5-Fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}-4-pyrimidinyl)amino]phenyl}acrylamide [ACD/IUPAC Name]
N-{3-[(5-Fluoro-2-{[4-(2-méthoxyéthoxy)phényl]amino}-4-pyrimidinyl)amino]phényl}acrylamide [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2226
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2226
      no pictogram Axon Medchem 2226
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2226
      Warning Axon Medchem 2226
    • Target Organs:

      BTK inhibitor; Src inhibitor TargetMol T2603
    • Bio Activity:

      Angiogenesis TargetMol T2603
      AVL-292 is a covalent, highly selective, orally active small molecule inhibitor of Btk with IC50 value of 0.5 nM; >1400-fold selectivity over the other kinases assayed.; IC50 Value: < 0.5 nM [1]; in vitro: AVL-292 forms a covalent bond with Cys481 in Btk and potently inhibits Btk in biochemical (IC50 < 0.5nM) and cellular assays (EC50 1-10 nM) including ?-IgM stimulation of BCR signaling, B cell proliferation and activation. MedChem Express HY-18012
      Btk MedChem Express HY-18012
      BTK;YES;c-Src TargetMol T2603
      Protein Tyrosine Kinase/RTK MedChem Express HY-18012
      Protein Tyrosine Kinase/RTK; MedChem Express HY-18012

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 145.06
ACD/KOC (pH 5.5): 1189.18
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.73
ACD/KOC (pH 7.4): 1325.80
Polar Surface Area: 97 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 320.2±3.0 cm3

Click to predict properties on the Chemicalize site