≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Ibrutinib Racemate (PCI-32765 Racemate) is the racemate of Ibrutinib. Ibrutinib is a selective, irreversible Btk inhibitor with IC 50 value of 0.5 nM.
Form:Solid
| Canonical Smiles | C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N |
|---|---|
| IUPAC Name | 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
| InChIKey | XYFPWWZEPKGCCK-UHFFFAOYSA-N |
| 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) |
| Isomeric SMILES | C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N |
| Molecular Weight | 440.50 |
| Reaxy-Rn | 13102237 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13102237&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | Diarylethers Phenylpyrazoles Pyrazolo[3,4-d]pyrimidines N-acylpiperidines Phenol ethers Phenoxy compounds Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Acrylic acids and derivatives Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Primary amines Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diphenylether - Diaryl ether - Phenylpyrazole - N-acyl-piperidine - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Piperidine - Pyrimidine - Imidolactam - Azole - Acrylic acid or derivatives - Pyrazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Primary amine - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Solubility | DMSO : 25 mg/mL (56.75 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 440.500 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 440.196 Da |
| Monoisotopic Mass | 440.196 Da |
| Topological Polar Surface Area | 99.200 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 678.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
