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

CAS: 1660963-42-7 Cat. No.: O413541 Formule: C₂₉H₂₈F₂N₆O₂ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528766501

Sourires canoniques

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)

Isomères 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

CAS alternatif

1660963-42-7,145379-14-2

Poids moléculaire

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
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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