Btk inhibitor 1 R enantiomer - ≥98% , CAS No.1022150-12-4

CAS: 1022150-12-4 Cat. No.: B189369 Molecular Weight: 386.45 EC Number: 875-817-6

GRADE & PURITY ≥98%

Synonyms

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3R)-3-piperidinyl- | Btk Inhibitor 1 R-Enantiomer | NR6GN4MC2R | BP-27839 | GPSQYTDPBDNDGI-MRXNPFEDSA-N | Btk inhibitor 1 R enantiomer | HY-13036A | AMY19226 | EX-A3594 | (R)-3-(4-Phenoxyphenyl)-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1H-Pyrazolo[3, 4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-1-(3R)-3-piperidinyl- | Btk Inhibitor 1 R-Enantiomer | NR6GN4MC2R | BP-27839 | GPSQYTDPBDNDGI-MRXNPFEDSA-N | Btk inhibitor 1 R enantiomer | HY-13036A | AMY19226 | EX-A3594 | (R)-3-(4-Phenoxyphenyl)-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: GPSQYTDPBDNDGI-MRXNPFEDSA-N
• INCHI: 1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m1/s1
• Isomeric SMILES: C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
• Molecular Weight: 386.45
• Reaxy-Rn: 23211472
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23211472&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyrazoles Diarylethers Pyrazolo[3,4-d]pyrimidines Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives Piperidines Imidolactams Heteroaromatic compounds Dialkylamines Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Imidolactam - Piperidine - Pyrimidine - Azole - Heteroaromatic compound - Pyrazole - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Amine - Primary 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 133-136℃
• Molecular Weight: 386.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 386.186 Da
• Monoisotopic Mass: 386.186 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Ji Liu, Tianyu Ma, Rui Yao, Lijuan Li, Qizhen Zheng, Ming Wang.  (2026)  Multimodal supramolecular targeting chimeras enable spatiotemporally resolved protein degradation in vivo.  CELL,      [PMID:41547353] [10.1016/j.cell.2025.12.007]

2. Xinyue Zhao, Naijie Wei, Ziyang Fang, Yingyan Xie, Xiaowen Yan, Qiuquan Wang.  (2026)  A Targeted Covalently Activated Chemotherapy Strategy Synergistically Enhances Cytotoxicity of Ibrutinib and Selectivity of Doxorubicin to B-cell Lymphoma Cells.  JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:41615077] [10.1021/acs.jmedchem.5c02215]