AZD-9291 mesylate - 10mM in DMSO , Epidermal growth factor receptor erbB1 inhibitor, CAS No.1421373-66-1, Epidermal growth factor receptor erbB1 inhibitor

CAS: 1421373-66-1 Cat. No.: A421559 Formula: C₂₉H₃₇N₇O₅S Molecular Weight: 595.71 EC Number: 806-779-0

GRADE & PURITY 10mM in DMSO

Synonyms

N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide methanesulfonate | OSIMERTINIB MESYLATE [ORANGE BOOK] | S5078 | N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-met

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide methanesulfonate | OSIMERTINIB MESYLATE [ORANGE BOOK] | S5078 | N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-met

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Epidermal growth factor receptor erbB1 inhibitor

Names and Identifiers

Pubchem Sid

528763205

Canonical Smiles

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC.CS(=O)(=O)O

IUPAC Name

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanesulfonic acid

InChIKey

FUKSNUHSJBTCFJ-UHFFFAOYSA-N

INCHI

1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)

Isomeric SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC.CS(=O)(=O)O

Alternate CAS

1421373-66-1,2070014-82-1

MeSH Entry Terms

AZD-9291;AZD-9291 mesylate;AZD9291;AZD9291 mesylate;mereletinib;mereletinib mesilate;mereletinib mesylate;N-(2-((2-(dimethylamino)ethyl)methylamino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)phenyl)-2-propenamide;N-(2-((2-(dimethylamino

Molecular Weight

595.71

Reaxy-Rn

23334374

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23334374&ln=

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: Aminophenyl ethers Methoxyanilines Indoles Phenoxy compounds Methoxybenzenes Anisoles Dialkylarylamines Alkyl aryl ethers Aminopyrimidines and derivatives N-methylpyrroles Heteroaromatic compounds Trialkylamines Secondary amines Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: N-alkylindole - Indole - Methoxyaniline - Aminophenyl ether - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - N-methylpyrrole - Benzenoid - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Ether - Carboximidic acid derivative - Organic 1,3-dipolar compound - Carboximidic acid - Azacycle - Secondary amine - Organopnictogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - 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

• Sensitivity: light sensitive
• Molecular Weight: 595.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 595.258 Da
• Monoisotopic Mass: 595.258 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 845.000
• 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: 2

XLogP3