Product Information
Chemical Data
Analyte Name
(S)-Ibrutinib Aminopropanoic Acid
Molecular Formula
C28H28N6O4
Molecular Weight
512.57
Accurate Mass
512.21
SMILES
O=C(C=C)N1CCC[C@@H](C1)N2N=C(C3=C2N=CN=C3NCCC(O)=O)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C28H28N6O4/c1-2-23(35)33-16-6-7-20(17-33)34-28-25(27(30-18-31-28)29-15-14-24(36)37)26(32-34)19-10-12-22(13-11-19)38-21-8-4-3-5-9-21/h2-5,8-13,18,20H,1,6-7,14-17H2,(H,36,37)(H,29,30,31)/t20-/m0/s1
IUPAC
3-[[3-(4-Phenoxyphenyl)-1-[(3S)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic Acid
Product Data
Country of Origin
CANADA
Product Format
Neat
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