Cas no 1288338-96-4 ((R)-N-Desacryloyl N-3-Propionyl Ibrutinib)

(R)-N-Desacryloyl N-3-Propionyl Ibrutinib structure
1288338-96-4 structure
Product Name:(R)-N-Desacryloyl N-3-Propionyl Ibrutinib
CAS No:1288338-96-4
MF:C25H25ClN6O2
MW:476.958003759384
CID:4556835
Update Time:2024-11-04

(R)-N-Desacryloyl N-3-Propionyl Ibrutinib Chemical and Physical Properties

Names and Identifiers

    • (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-chloropropan-1-one
    • (R)-1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-chloropropan-1-one
    • NA99JX9VTS
    • (R)-N-Desacryloyl N-3-Propionyl Ibrutinib
    • Inchi： 1S/C25H25ClN6O2/c26-13-12-21(33)31-14-4-5-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-6-2-1-3-7-19/h1-3,6-11,16,18H,4-5,12-15H2,(H2,27,28,29)/t18-/m1/s1
    • InChI Key： VJQOEGZWPHTCTQ-GOSISDBHSA-N
    • SMILES： ClCCC(N1CCC[C@H](C1)N1C2C(=C(N)N=CN=2)C(C2C=CC(=CC=2)OC2C=CC=CC=2)=N1)=O

Computed Properties

  • Exact Mass: 476.1727518 g/mol
  • Monoisotopic Mass: 476.1727518 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 6
  • Complexity: 672
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.5
  • Topological Polar Surface Area: 99.2
  • Molecular Weight: 477.0

Experimental Properties

  • Density: 1.41±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Insuluble (1.8E-4 g/L) (25 oC),

(R)-N-Desacryloyl N-3-Propionyl Ibrutinib Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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