A 419259 trihydrochloride - ≥98%(HPLC) , CAS No.1435934-25-0

CAS: 1435934-25-0 Cat. No.: A286831 Molecular Weight: 592.00 PubChem CID: 76848881

GRADE & PURITY ≥98%(HPLC)

Synonyms

7-((1r,4r)-4-(4-methylpiperazin-1-yl)cyclohexyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine trihydrochloride | 7-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-Pyrrolo[2,3-d]pyrimidin-4-amine trihydrochloride

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

7-((1r, 4r)-4-(4-methylpiperazin-1-yl)cyclohexyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2, 3-d]pyrimidin-4-amine trihydrochloride | 7-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-Pyrrolo[2, 3-d]pyrimidin-4-amine trihydrochloride

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent Hck inhibitor (IC50= 0.43 nM). Also inhibits other Src family kinases (SFKs). Suppresses proliferation and induces apoptosis in CML cell lines including CD34+. Also inhibits acute myeloid leukemia (AML) stem cell proliferationin vitroandin vivo.

Storage

Store at -20°C, Desiccated

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: CN1CCN(CC1)C2CCC(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC=C(C=C5)OC6=CC=CC=C6.Cl.Cl.Cl
• IUPAC Name: 7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;trihydrochloride
• InChIKey: ALRMEQIQFCUAMR-UHFFFAOYSA-N
• INCHI: 1S/C29H34N6O.3ClH/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24;;;/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32);3*1H
• Isomeric SMILES: CN1CCN(CC1)C2CCC(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC=C(C=C5)OC6=CC=CC=C6.Cl.Cl.Cl
• PubChem CID: 76848881
• Molecular Weight: 592.00

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyrroles Diarylethers Pyrrolo[2,3-d]pyrimidines Phenoxy compounds Phenol ethers N-methylpiperazines Cyclohexylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Primary amines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - 3-phenylpyrrole - Diaryl ether - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Cyclohexylamine - N-methylpiperazine - N-alkylpiperazine - Pyrimidine - 1,4-diazinane - Substituted pyrrole - Piperazine - Imidolactam - Heteroaromatic compound - Pyrrole - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Hydrochloride - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: Solvent:water, Max Conc. mg/mL: 59.2, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 11.84, Max Conc. mM: 20
• Molecular Weight: 592.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 590.209 Da
• Monoisotopic Mass: 590.209 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 679.000
• 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: 4

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