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Product Overview

Product Code

TRC-I124985

CAS Number

2031255-23-7

Product Format

Neat

Molecular Formula

C50H48N12O4

Molecular Weight

880.99

API Family

Ibrutinib

Product Categories

Impurity Reference Materials , TRC, Enzyme inhibitors, Kinase Modulators, Building Blocks

Product Type

Impurity, Synthesis Tools

Documentation

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Product Information

Chemical Data

Analyte Name

Ibrutinib Dimer

CAS Number

2031255-23-7

Molecular Formula

C50H48N12O4

Molecular Weight

880.99

Accurate Mass

880.3921

SMILES

C=CC(N1CCC[C@@H](N2C3=NC=NC(NCCC(N4CCC[C@@H](N5C6=NC=NC(N)=C6C(C7=CC=C(OC8=CC=CC=C8)C=C7)=N5)C4)=O)=C3C(C9=CC=C(OC%10=CC=CC=C%10)C=C9)=N2)C1)=O

InChI

InChI=1S/C50H48N12O4/c1-2-41(63)59-27-9-11-35(29-59)62-50-44(46(58-62)34-19-23-40(24-20-34)66-38-15-7-4-8-16-38)48(54-32-56-50)52-26-25-42(64)60-28-10-12-36(30-60)61-49-43(47(51)53-31-55-49)45(57-61)33-17-21-39(22-18-33)65-37-13-5-3-6-14-37/h2-8,13-24,31-32,35-36H,1,9-12,25-30H2,(H2,51,53,55)(H,52,54,56)/t35-,36-/m1/s1

IUPAC

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-one

Product Data

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Ibrutinib

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Chemical Data

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Ibrutinib Dimer (~90%)

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