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Ibrutinib Acetate-[d5]

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General Information
Catalog: BLP-005875
Molecular Formula: C25H19D5N6O2CH3COOH
Molecular Weight: 505.60

Chemical Structure

Description	Ibrutinib Acetate-[d5] is the labelled derivative of Ibrutinib. Ibrutinib is a highly selective Bruton's tyrosine kinase (Btk) irreversible inhibitor.
Synonyms	1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one-d5 Acetate; (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one-d5 Acetate; Ibrutinib Acetate D5
IUPAC Name	acetic acid;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	50847-11-5 (unlabelled free base)
Canonical SMILES	CC(=O)O.C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI	InChI=1S/C25H24N6O2.C2H4O2/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;1-2(3)4/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1H3,(H,3,4)/t18-;/m1./s1/i3D,4D,5D,8D,9D;
InChI Key	VDSDPDPCKYAFPZ-PGADICORSA-N