JND3229 - Moligand™, ≥98% , CAS No.2260886-64-2

CAS: 2260886-64-2 Cat. No.: J413666 Molecular Weight: 617.18

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-(trans-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

​JND3229 JND3229 is a potent reversible inhibitor of EGFR ^C797S with an IC50 value of 5.8 nM. JND3229 also potently suppresses EGFR ^L858R/T790M and EGFR ^WT with IC50 values of 30.5 nM and 6.8 nM, respectively.

Specifications

Synonyms

N-(trans-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3, 4-dihydropyrimido[4, 5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

JND3229 is a potent reversible inhibitor of EGFR^C797S with an IC50 value of 5.8 nM. JND3229 also potently suppresses EGFR^L858R/T790M and EGFR^WT with IC50 values of 30.5 nM and 6.8 nM, respectively.

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: CCC(=O)NC1CCC(CC1)N2C3=NC(=NC=C3CN(C2=O)C4=CC=CC=C4Cl)NC5=CC(=C(C=C5)N6CCN(CC6)C)C
• IUPAC Name: N-[4-[3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide
• InChIKey: WVLWGBZNXIVAKC-UHFFFAOYSA-N
• INCHI: 1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)
• Isomeric SMILES: CCC(=O)NC1CCC(CC1)N2C3=NC(=NC=C3CN(C2=O)C4=CC=CC=C4Cl)NC5=CC(=C(C=C5)N6CCN(CC6)C)C
• Molecular Weight: 617.18
• Reaxy-Rn: 55233042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55233042&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 Diaminotoluenes Dialkylarylamines Aniline and substituted anilines Pyrimidones N-methylpiperazines Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Ureas Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Diaminotoluene - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - N-methylpiperazine - Toluene - Pyrimidone - Halobenzene - Chlorobenzene - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - 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

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (162.02 mM); Ethanol: 13 mg/mL (21.06 mM); Water: Insoluble
• Molecular Weight: 617.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 616.304 Da
• Monoisotopic Mass: 616.304 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 973.000
• 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