Bafetinib - ≥98% , CAS No.887650-05-7

CAS: 887650-05-7 Cat. No.: B127881 Formula: C₃₀H₃₁F₃N₈O Peso molecolare: 576.62 PubChem CID: 24853523

GRADE & PURITY ≥98%

Synonyms

Lyn-IN-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

Lyn-IN-1

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504769877
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769877
• Sorrisi canonici: 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
• Isomeri 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
• Peso molecolare: 576.62

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: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: DMSO
• Peso molecolare: 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