IBT6A hydrochloride - ≥99% , CAS No.1553977-42-6

CAS: 1553977-42-6 Cat. No.: I648573 Peso molecular: 422.91 PubChem CID: 78357770

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

IBT6A hydrochloride is an impurity of Ibrutinib. IBT6A can be used in synthesis of IBT6A Ibrutinib dimer and IBT6A adduct. Ibrutinib is a selective, irreversible Btk inhibitor with an IC 50 of 0.5 nM .

In Vitro

IBT6A (Compound 14) can be used in synthesis of Ibrutinib and Ibrutinib-based activity-based probes (ABPs). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

IBT6A hydrochloride is an impurity of Ibrutinib. IBT6A can be used in synthesis of IBT6A Ibrutinib dimer and IBT6A adduct. Ibrutinib is a selective, irreversible Btk inhibitor with an IC 50 of 0.5 nM.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• InChIKey: ATLAMSZMAHXMSQ-PKLMIRHRSA-N
• INCHI: 1S/C22H22N6O.ClH/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);1H/t16-;/m1./s1
• Isómeros SMILES: C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl
• PubChem CID: 78357770
• Peso molecular: 422.91

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Piperidine - Pyrimidine - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Ether - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (236.46 mM; Need ultrasonic)
• Peso molecular: 422.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 422.162 Da
• Monoisotopic Mass: 422.162 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 30
• 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: 2

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