Ibrutinib Addition Adduct with (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)

• CAT Number: C000796
• CAS Number: 1987905-93-0
• Molecular Formula: C₄₇H₄₆N₁₂O₃
• Molecular Weight: 826.95
• Purity: ≥95%
• Synonyms: 1,3-bis((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one
• Solubility: Chloroform (Slightly), DMSO (Slightly)
• Appearance: White to Off-White Solid
• Storage: -20°C, Inert atmosphere
• IUPAC Name: 1,3-bis[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
• InChI: InChI=1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)54-58(46(40)52-29-50-44)33-9-7-24-56(27-33)26-23-39(60)57-25-8-10-34(28-57)59-47-41(45(49)51-30-53-47)43(55-59)32-17-21-38(22-18-32)62-36-13-5-2-6-14-36/h1-6,11-22,29-30,33-34H,7-10,23-28H2,(H2,48,50,52)(H2,49,51,53)/t33-,34-/m1/s1
• InChIKey: YVLRPRSHPNBRSQ-KKLWWLSJSA-N
• SMILES: C1CC(CN(C1)CCC(=O)N2CCCC(C2)N3C4=NC=NC(=C4C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)N)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N

The compound identified as Ibrutinib Addition Adduct with (R)-1-(3-(4-Amino-3-(4-phenoxy phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl) piperidine-1-yl) (Cat No.:C000796) is a complex formed by the reaction of Ibrutinib with (R)-1-(3-(4-amino-3-(4-phenoxy phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl) piperidine-1-yl) compound. This adduct represents a modified form of Ibrutinib, a medication used to treat certain types of cancer. The addition of (R)-1-(3-(4-amino-3-(4-phenoxy phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl) piperidine-1-yl) introduces a distinct molecular moiety, potentially altering the compound’s pharmacological properties, making it of interest for further research and potential therapeutic applications.

Reference

Li, P., et al.: Mol. Med. Rep., 13, 4934 (2016); Wu, J., et al.: J. Hematol. Onco., 8, 104 (2015)