BIX-01294 trihydrochloride - ≥98% , CAS No.1392399-03-9

CAS: 1392399-03-9 Cat. No.: B152550 Molecular Weight: 600.03 PubChem CID: 46945860

GRADE & PURITY ≥98%

Synonyms

2-(Hexahydro-4-Methyl-1H-1,4-Diazepin-1-yl)-6,7-Dimethoxy-[1-(Phenylmethyl)-4-Piperidynyl]-4-Quinazolinamine Trihydrochloride | BIX01294 3HCl | N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine;trihydrochloride | CC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-(Hexahydro-4-Methyl-1H-1, 4-Diazepin-1-yl)-6, 7-Dimethoxy-[1-(Phenylmethyl)-4-Piperidynyl]-4-Quinazolinamine Trihydrochloride | BIX01294 3HCl | N-(1-benzylpiperidin-4-yl)-6, 7-dimethoxy-2-(4-methyl-1, 4-diazepan-1-yl)quinazolin-4-amine;trihydrochloride | CC

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

GLP and G9a histone lysine methyltransferase inhibitor (IC50values are 0.7 and 1.7μM respectively) that displays no activity at other histone methyltransferases up to 37μM. Modulates H3K9me2 levels in mammalian cells and potentiates induction of pluripote

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%

Names and Identifiers

• Pubchem Sid: 504770887
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770887
• Canonical Smiles: CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5=CC=CC=C5)OC)OC.Cl.Cl.Cl
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine;trihydrochloride
• InChIKey: FMURUEPQXKJIPS-UHFFFAOYSA-N
• INCHI: 1S/C28H38N6O2.3ClH/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21;;;/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31);3*1H
• Isomeric SMILES: CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5=CC=CC=C5)OC)OC.Cl.Cl.Cl
• PubChem CID: 46945860
• Molecular Weight: 600.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Quinazolinamines Phenylmethylamines Dialkylarylamines Benzylamines Anisoles Aralkylamines Aminopyrimidines and derivatives Alkyl aryl ethers 1,4-diazepanes Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Quinazolinamine - Quinazoline - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Dialkylarylamine - 1,4-diazepane - Alkyl aryl ether - Aminopyrimidine - Diazepane - Aralkylamine - Imidolactam - Pyrimidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Hydrochloride - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 60, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 60, Max Conc. mM: 100
• Sensitivity: Heat Sensitive
• Molecular Weight: 600.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 598.236 Da
• Monoisotopic Mass: 598.236 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 656.000
• 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

XLogP3