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

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

Visão geral

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-

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

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

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

504768004

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

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
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: 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