Bafetinib - ≥98% , CAS No.887650-05-7

CAS: 887650-05-7 Cat. No.: B127881 Molecular Weight: 576.62 PubChem CID: 24853523

GRADE & PURITY ≥98%

Synonyms

Lyn-IN-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Lyn-IN-1

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Bafetinib (INNO-406) is an orally available, dual Abl/Lyn kinase inhibitor (cell IC50 : 11 ~ 22 nM).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769877
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769877
• Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCC(C3)N(C)C)C(F)(F)F)NC4=NC=C(C=N4)C5=CN=CN=C5
• IUPAC Name: 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
• InChIKey: ZOPBZHLJXQAQON-VWLOTQADSA-N
• INCHI: 1S/C30H31F3N8O/c1-19-4-7-24(11-27(19)39-29-36-14-23(15-37-29)22-12-34-18-35-13-22)38-28(42)20-5-6-21(26(10-20)30(31,32)33)16-41-9-8-25(17-41)40(2)3/h4-7,10-15,18,25H,8-9,16-17H2,1-3H3,(H,38,42)(H,36,37,39)/t25-/m0/s1
• Isomeric SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@@H](C3)N(C)C)C(F)(F)F)NC4=NC=C(C=N4)C5=CN=CN=C5
• PubChem CID: 24853523
• Molecular Weight: 576.62

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Bipyrimidines and oligopyrimidines Trifluoromethylbenzenes Diaminotoluenes Benzamides Phenylmethylamines Aniline and substituted anilines Benzylamines Benzoyl derivatives Aminopyrimidines and derivatives Aralkylamines N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Bipyrimidine - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Diaminotoluene - Benzoyl - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Aralkylamine - Toluene - Aminopyrimidine - N-alkylpyrrolidine - Pyrimidine - Pyrrolidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 576.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 576.257 Da
• Monoisotopic Mass: 576.257 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 864.000
• 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