CZC 54252 hydrochloride - ≥98%(HPLC) , CAS No.1784253-05-9

CAS: 1784253-05-9 Cat. No.: C288538 Molecular Weight: 541.45 PubChem CID: 90488950

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[2-[[5-Chloro-2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]methanesulfonamide hydrochloride | CZC-54252 hydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[2-[[5-Chloro-2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]methanesulfonamide hydrochloride | CZC-54252 hydrochloride

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent inhibitor of leucine-rich repeat kinase 2 (LRRK2) (IC50values are 1.28 nM and 1.85 nM for wild-type and G2019S mutant forms of LRRK2 respectively). Attenuates neuronal injury induced by LRRK2-G2019S mutant activity in primary human neurons (EC50= 1

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.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl.Cl
• IUPAC Name: N-[2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide;hydrochloride
• InChIKey: KWCBHUPLQMUKAF-UHFFFAOYSA-N
• INCHI: 1S/C22H25ClN6O4S.ClH/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31;/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27);1H
• Isomeric SMILES: COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl.Cl
• PubChem CID: 90488950
• Molecular Weight: 541.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Sulfanilides Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Dialkylarylamines Methoxybenzenes Alkyl aryl ethers Halopyrimidines Aminopyrimidines and derivatives Aryl chlorides Organosulfonamides Organic sulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Sulfanilide - Methoxyaniline - Aminophenyl ether - Anisole - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Aminopyrimidine - Alkyl aryl ether - Halopyrimidine - Imidolactam - Benzenoid - Aryl halide - Pyrimidine - Aryl chloride - Monocyclic benzene moiety - Organosulfonic acid amide - Organic sulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Hydrochloride - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: Solvent:DMSO, Max Conc. mg/mL: 54.15, Max Conc. mM: 100
• Molecular Weight: 541.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 540.111 Da
• Monoisotopic Mass: 540.111 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 737.000
• 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

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