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Ibrutinib-[d5]

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General Information
Catalog: BLP-012385
CAS: 1553977-17-5
Molecular Formula: C25H19D5N6O2
Molecular Weight: 445.53

Chemical Structure

Description	Ibrutinib-[d5] is the labelled analogue of Ibrutinib. Ibrutinib can be used to treat such cancers, including mantle cell lymphoma, chronic lymphocytic leukemia, and Waldenström macroglobulinemia.
Synonyms	Ibrutinib D5
IUPAC Name	1-[(3R)-3-[4-amino-3-[4-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Related CAS	936563-96-1 (unlabelled)
Canonical SMILES	C=CC(=O)N1CCCC(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/i3D,4D,5D,8D,9D
InChI Key	XYFPWWZEPKGCCK-OZUAZJOXSA-N
Boiling Point	715.0±60.0 °C at 760 mmHg
Purity	98% by HPLC; 98% atom D
Density	1.3±0.1 g/cm3
Appearance	Light yellow to off white solid