ibrutinib

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 453
Total Number of Articles : 1078
PubChem 24821094
Molecular Formula

C25H24N6O2

SMILES

C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChI

InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

synonyms
  • Ibrutinib
  • 936563-96-1
  • PCI-32765
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Properties
Property Value
MW 440.5 g/mol
HBD 1
HBA 6
Rotatable Bond Count 5
Exact Mass 440.19607403 g/mol
Monoisotopic Mass 440.19607403 g/mol
Heavy Atom Count 33
Isotope Atom Count 0
Atom Stereo Count 1
Covalent Unit Count 1
Complexity 678
xlogp 3.6
Topological Polar Surface Area 99.2