Mutant EGFR inhibitor - ≥99% , CAS No.1421373-62-7

CAS: 1421373-62-7 Cat. No.: M1348838 PubChem CID: 78357783

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=C(C(=N2)C3=CNC4=CC=CC=C43)Cl)OC
• IUPAC Name: N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• InChIKey: SUPQPCQJBYPRPC-UHFFFAOYSA-N
• INCHI: 1S/C27H30ClN7O2/c1-6-25(36)31-21-13-22(24(37-5)14-23(21)35(4)12-11-34(2)3)32-27-30-16-19(28)26(33-27)18-15-29-20-10-8-7-9-17(18)20/h6-10,13-16,29H,1,11-12H2,2-5H3,(H,31,36)(H,30,32,33)
• Isómeros SMILES: CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=C(C(=N2)C3=CNC4=CC=CC=C43)Cl)OC
• PubChem CID: 78357783

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Aminoanilides
• Alternative Parents: Aminophenyl ethers Indoles Methoxyanilines Anisoles Dialkylarylamines Methoxybenzenes N-arylamides Phenoxy compounds Halopyrimidines Alkyl aryl ethers Aminopyrimidines and derivatives Substituted pyrroles Aryl chlorides Heteroaromatic compounds Acrylic acids and derivatives Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2'-aminoanilide - Indole or derivatives - Methoxyaniline - Indole - Aminophenyl ether - Methoxybenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Halopyrimidine - Aminopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Substituted pyrrole - Acrylic acid or derivatives - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Amine - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the benzene ring.
• 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: 520.000 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 519.215 Da
• Monoisotopic Mass: 519.215 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 758.000
• 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