Bms-767778 , CAS No.915729-95-2

CAS: 915729-95-2 Cat. No.: B1226147 Fórmula: C₁₉H₂₀Cl₂N₄O₂ Peso molecular: 407.3

Storage

Room temperature

Shipped In

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Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

INHIBITOR

Nomes e identificadores

• Sorrisos canónicos: CC1=C(C(=C2C(=N1)CN(C2=O)CC(=O)N(C)C)C3=C(C=C(C=C3)Cl)Cl)CN
• IUPAC Name: 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
• InChIKey: PECDPZCIECMGCM-UHFFFAOYSA-N
• INCHI: 1S/C19H20Cl2N4O2/c1-10-13(7-22)17(12-5-4-11(20)6-14(12)21)18-15(23-10)8-25(19(18)27)9-16(26)24(2)3/h4-6H,7-9,22H2,1-3H3
• Peso molecular: 407.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Alpha amino acids and derivatives Pyrrolopyridines Dichlorobenzenes Methylpyridines Aralkylamines Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - Alpha-amino acid or derivatives - Pyrrolopyridine - 1,3-dichlorobenzene - Methylpyridine - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Primary aliphatic amine - Organic nitrogen compound - Organooxygen compound - Primary amine - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

• Peso molecular: 407.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 406.096 Da
• Monoisotopic Mass: 406.096 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 576.000
• 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