Mutated EGFR-IN-1 - ≥99% , CAS No.1421372-66-8

CAS: 1421372-66-8 Cat. No.: M651981 Molecular Weight: 445.6 EC Number: 187-892-6 PubChem CID: 78358313

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Mutated EGFR-IN-1 (Osimertinib analog) is a useful intermediate for the inhibitors design for mutated EGFR , such as L858R EGFR , Exonl9 deletion activating mutant and T790M resistance mutant.IC50 value:Target: Mutated EGFR inhibitor More information can be found in Patent WO 2013014448 A1.2 - (2, 4, 5 - substituted -anilino) pyrimidine derivatives as egfr modulators useful for treating cancer .

Form:Solid

IC50& Target:EGFR L858R EGFR Exon 19 deletion/T790M EGFR T790M

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Mutated EGFR-IN-1 (Osimertinib analog) is a useful intermediate for the inhibitors design for mutated EGFR , such as L858R EGFR , Exonl9 deletion activating mutant and T790M resistance mutant.\nIC50 value:\nTarget: Mutated EGFR inhibitor\nMore information

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)N)N(C)CCN(C)C)OC
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
• InChIKey: HTNTZPBKKCORTP-UHFFFAOYSA-N
• INCHI: 1S/C25H31N7O/c1-30(2)12-13-31(3)23-15-24(33-5)21(14-19(23)26)29-25-27-11-10-20(28-25)18-16-32(4)22-9-7-6-8-17(18)22/h6-11,14-16H,12-13,26H2,1-5H3,(H,27,28,29)
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)N)N(C)CCN(C)C)OC
• PubChem CID: 78358313
• Molecular Weight: 445.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Methoxyanilines Indoles Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers N-methylpyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Aminophenyl ether - Indole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - N-methylpyrrole - Pyrimidine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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 : ≥ 75 mg/mL (168.33 mM)
• Molecular Weight: 445.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 445.259 Da
• Monoisotopic Mass: 445.259 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 607.000
• 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