Olafertinib (RX-518) - Moligand™, ≥98% , CAS No.1660963-42-7

CAS: 1660963-42-7 Cat. No.: O413541 Molecular Weight: 530.57

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS030632731 | olafertinib | N-[3-[2-[[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]amino]quinazolin-8-yl]phenyl]acrylamide | 1660963-42-7 | IDRGFNPZDVBSSE-UHFFFAOYSA-N | AC-35884 | MFCD30345533 | C37H48N6O5S2 | EGFR-IN-3 | 2-Propenamide, N-[3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Olafertinib is a third-generation EGFR TKI, with GI50 values of 5 nM (EGFR L858R/T790M), 10 nM (EGFR del19) and 689 nM (EGFR WT), respectively. Olafertinib has the potential for NSCLC research.

Specifications

Synonyms

AKOS030632731 | olafertinib | N-[3-[2-[[2, 3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]amino]quinazolin-8-yl]phenyl]acrylamide | 1660963-42-7 | IDRGFNPZDVBSSE-UHFFFAOYSA-N | AC-35884 | MFCD30345533 | C37H48N6O5S2 | EGFR-IN-3 | 2-Propenamide, N-[3

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Olafertinib (RX-518, EGFR-IN-3, CK-101) is a EGFR tyrosine kinase inhibitor (TKI) with GI50 of 5 nM, 10 nM and 689 nM for EGFR^L858R/T790M, EGFR^del19 and EGFR^WT, respectively. Olafertinib has the potential for NSCLC researc

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C=CC(=O)NC1=CC=CC(=C1)C2=CC=CC3=CN=C(N=C32)NC4=C(C(=C(C=C4)N5CCN(CC5)CCO)F)F
• IUPAC Name: N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
• InChIKey: IDRGFNPZDVBSSE-UHFFFAOYSA-N
• INCHI: 1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35)
• Isomeric SMILES: C=CC(=O)NC1=CC=CC(=C1)C2=CC=CC3=CN=C(N=C32)NC4=C(C(=C(C=C4)N5CCN(CC5)CCO)F)F
• Alternate CAS: 1660963-42-7,145379-14-2
• Molecular Weight: 530.57
• Reaxy-Rn: 27874968
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27874968&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Quinazolinamines Anilides N-arylamides Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Fluorobenzenes Aminopyrimidines and derivatives Aryl fluorides Heteroaromatic compounds Acrylic acids and derivatives Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives 1,2-aminoalcohols Secondary amines Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Quinazolinamine - Diazanaphthalene - Quinazoline - Anilide - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - Halobenzene - Fluorobenzene - Aminopyrimidine - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Acrylic acid or derivatives - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - 1,2-aminoalcohol - Azacycle - Secondary amine - Carboxylic acid derivative - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 530.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 530.224 Da
• Monoisotopic Mass: 530.224 Da
• Topological Polar Surface Area: 93.600 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 815.000
• 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