≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
Dihydrodiol-Ibrutinib (PCI-45227) is a dihydrodiol active metabolite of Ibrutinib , has inhibitory activity towards BTK approximately 15 times lower than that of ibrutinib
Form:Solid
IC50& Target:IC50: BTK
| カノニカル・スマイル | C1CC(CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N |
|---|---|
| IUPAC Name | 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one |
| InChIKey | NWKPMPRXJGMTKQ-DIAVIDTQSA-N |
| INCHI | 1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1 |
| 異性体SMILES | C1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N |
| PubChem CID | 91971609 |
| 分子量 | 474.51 |
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 |
| 分類 | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | Diarylethers Phenylpyrazoles N-acylpiperidines Pyrazolo[3,4-d]pyrimidines Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives Monosaccharides Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Secondary alcohols 1,2-diols Amino acids and derivatives Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary amines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diphenylether - Phenylpyrazole - Diaryl ether - Pyrazolo[3,4-d]pyrimidine - N-acyl-piperidine - Pyrazolopyrimidine - Phenol ether - Phenoxy compound - Aminopyrimidine - Piperidine - Monosaccharide - Pyrimidine - Imidolactam - Heteroaromatic compound - Pyrazole - Tertiary carboxylic acid amide - Azole - 1,2-diol - Amino acid or derivatives - Secondary alcohol - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organic oxygen compound - Amine - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary amine - Primary alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| 説明 | 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 |
| 溶解度 | DMSO : 100 mg/mL (210.74 mM; Need ultrasonic) |
|---|---|
| 分子量 | 474.500 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 474.202 Da |
| Monoisotopic Mass | 474.202 Da |
| Topological Polar Surface Area | 140.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 701.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
