Des(methylpiperazinyl-N-methyl) Imatinib Dimer Impurity , CAS No.1365802-18-1

CAS: 1365802-18-1 Cat. No.: D1057847 Peso molecular: 873.02 PubChem CID: 71315751

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Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

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Ice chest + Ice pads

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Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CC4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)C)NC6=NC=CC(=N6)C7=CN=CC=C7)NC8=NC=CC(=N8)C9=CN=CC=C9
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]benzamide
• InChIKey: DZHKYOWYCVBDPW-UHFFFAOYSA-N
• INCHI: 1S/C52H48N12O2/c1-35-7-17-43(29-47(35)61-51-55-23-19-45(59-51)41-5-3-21-53-31-41)57-49(65)39-13-9-37(10-14-39)33-63-25-27-64(28-26-63)34-38-11-15-40(16-12-38)50(66)58-44-18-8-36(2)48(30-44)62-52-56-24-20-46(60-52)42-6-4-22-54-32-42/h3-24,29-32H,25-28,33-34H2,1-2H3,(H,57,65)(H,58,66)(H,55,59,61)(H,56,60,62)
• Isómeros SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CC4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)C)NC6=NC=CC(=N6)C7=CN=CC=C7)NC8=NC=CC(=N8)C9=CN=CC=C9
• PubChem CID: 71315751
• Peso molecular: 873.02

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 Diaminotoluenes Benzamides Phenylmethylamines Aniline and substituted anilines Benzylamines Benzoyl derivatives Aminopyrimidines and derivatives N-alkylpiperazines Aralkylamines Pyridines and derivatives Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Pyridinylpyrimidine - Benzamide - Benzoic acid or derivatives - Diaminotoluene - Benzoyl - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Aminopyrimidine - Aralkylamine - N-alkylpiperazine - Toluene - 1,4-diazinane - Piperazine - Pyridine - Pyrimidine - Heteroaromatic compound - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - 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

• Peso molecular: 873.000 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 872.402 Da
• Monoisotopic Mass: 872.402 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1380.000
• 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: 1