Nilotinib hydrochloride - ≥99% , CAS No.923288-95-3

CAS: 923288-95-3 Cat. No.: N413245 Fórmula: C₂₈H₂₂F₃N₇O•(HCl) Peso molecular: 565.98 Número EC: 810-280-3

GRADE & PURITY ≥99%

Synonyms

CCG-270077 | DTXSID60238968 | Q27281888 | 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamidehydrochloride | 4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

Nilotinib hydrochloride Nilotinib hydrochloride (AMN-107) is the hydrochloride salt form of nilotinib, an orally bioavailable Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity.

Targets

Bcr-Abl (Murine myeloid progenitor cells) <30 nM

Specifications

Sinónimos

CCG-270077 | DTXSID60238968 | Q27281888 | 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamidehydrochloride | 4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Nilotinib hydrochloride (AMN-107) is the hydrochloride salt form of nilotinib, an orally bioavailable Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

504768004

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768004

Sonrisas canónicas

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.Cl

IUPAC Name

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrochloride

InChIKey

VTGGYCCJUPYZSX-UHFFFAOYSA-N

INCHI

1S/C28H22F3N7O.ClH/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H

Isómeros SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.Cl

Peso molecular

565.98

Reaxy-Rn

11337454

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11337454&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Pyridinylpyrimidines Phenylimidazoles Trifluoromethylbenzenes Aminobenzoic acids and derivatives p-Toluamides Benzamides Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Secondary amines Hydrochlorides Hydrocarbon derivatives Organofluorides Organooxygen compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Pyridinylpyrimidine - 1-phenylimidazole - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - P-toluamide - Toluamide - Aniline or substituted anilines - Benzoyl - Aminopyrimidine - Toluene - N-substituted imidazole - Pyridine - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Secondary amine - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Hydrochloride - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: Solubility (25°C) In vitro DMSO: 100 mg/mL (176.68 mM); Ethanol: 2 mg/mL (3.53 mM); Water: Insoluble
• Peso molecular: 566.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 565.16 Da
• Monoisotopic Mass: 565.16 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 817.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

XLogP3