Neratinib Maleate - Moligand™,≥98% , CAS No.915942-22-2

CAS: 915942-22-2 Cat. No.: N768253 Molecular Weight: 673.1 EC Number: 620-527-5 PubChem CID: 67307512

GRADE & PURITY Moligand™, ≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Neratinib (HKI-272) maleate is an irreversible, highly selective HER2 and EGFR inhibitor with IC50s of 59 nM and 92 nM.

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• InChIKey: VXZCUHNJXSIJIM-MEBGWEOYSA-N
• INCHI: 1S/C30H29ClN6O3.C4H4O4/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22;5-3(6)1-2-4(7)8/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38);1-2H,(H,5,6)(H,7,8)/b9-7+;2-1-
• Isomeric SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C.C(=C\C(=O)O)\C(=O)O
• Alternate CAS: 915942-22-2
• PubChem CID: 67307512
• MeSH Entry Terms: HKI 272;HKI-272;HKI272;N-(4-(3-chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide;neratinib;neratinib maleate;Nerlynx
• Molecular Weight: 673.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines N-arylamides Alkyl aryl ethers Aminopyridines and derivatives Chlorobenzenes Unsaturated fatty acids Primary aromatic amines Aryl chlorides Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Nitriles Carboxylic acids Azacyclic compounds Secondary amines Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Not available
• Substituents: 4-aminoquinoline - Aminophenyl ether - Phenoxy compound - Phenol ether - N-arylamide - Aniline or substituted anilines - Alkyl aryl ether - Aminopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Primary aromatic amine - Pyridine - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Nitrile - Carbonitrile - Secondary amine - Ether - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Cyanide - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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

• Molecular Weight: 673.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 13
• Exact Mass: 672.21 Da
• Monoisotopic Mass: 672.21 Da
• Topological Polar Surface Area: 187.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1000.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

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