GRADE & PURITY ≥98%

Synonyms

BAY-1082439 [WHO-SDG] | 3-Pyridinecarboxamide, N-(2,3-dihydro-8-((2R)-2-hydroxy-3-(4-morpholinyl)propoxy)-7-methoxyimidazo(1,2-C)quinazolin-5-yl)-2-methyl- | (R)-N-(8-(2-Hydroxy-3-morpholinopropoxy)-7-methoxy-2,3-dihydroimidazo(1,2-c)quinazolin-5-yl)-2-me

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

BAY1082439 is an orally bioavailable and selective inhibitor of PI3Kα/β/δ with anti-cancer activity. BAY1082439 also inhibits mutated forms of PIK3CA.

Specifications

Synonyms

BAY-1082439 [WHO-SDG] | 3-Pyridinecarboxamide, N-(2, 3-dihydro-8-((2R)-2-hydroxy-3-(4-morpholinyl)propoxy)-7-methoxyimidazo(1, 2-C)quinazolin-5-yl)-2-methyl- | (R)-N-(8-(2-Hydroxy-3-morpholinopropoxy)-7-methoxy-2, 3-dihydroimidazo(1, 2-c)quinazolin-5-yl)-2-me

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BAY1082439 is an orally bioavailable and selective inhibitor of PI3Kα/β/δ with anti-cancer activity. BAY1082439 also inhibits mutated forms of PIK3CA.

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

• Canonical Smiles: CC1=C(C=CC=N1)C(=O)N=C2N=C3C(=C4N2CCN4)C=CC(=C3OC)OCC(CN5CCOCC5)O
• IUPAC Name: N-[8-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylpyridine-3-carboxamide
• InChIKey: QJTLLKKDFGPDPF-QGZVFWFLSA-N
• INCHI: 1S/C25H30N6O5/c1-16-18(4-3-7-26-16)24(33)29-25-28-21-19(23-27-8-9-31(23)25)5-6-20(22(21)34-2)36-15-17(32)14-30-10-12-35-13-11-30/h3-7,17,27,32H,8-15H2,1-2H3/t17-/m1/s1
• Isomeric SMILES: CC1=C(C=CC=N1)C(=O)N=C2N=C3C(=C4N2CCN4)C=CC(=C3OC)OC[C@@H](CN5CCOCC5)O
• PubChem CID: 135905473
• Molecular Weight: 494.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Nicotinamides Imidazopyrimidines Polyhalopyridines Anisoles Secondary alkylarylamines Methylpyridines Hydroxypyridines Alkyl aryl ethers 2-halopyridines Morpholines Hydropyrimidines Secondary ketimines Imidazolidines Heteroaromatic compounds Trialkylamines Secondary alcohols N-acylimines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkylamines Dialkyl ethers Carboximidamides Azacyclic compounds Aldimines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Pyridine carboxylic acid or derivatives - Nicotinamide - Imidazopyrimidine - Polyhalopyridine - Anisole - 2-halopyridine - Methylpyridine - Hydroxypyridine - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Benzenoid - Pyrimidine - Pyridine - Oxazinane - Morpholine - 1,2-dihydropyrimidine - Hydropyrimidine - Heteroaromatic compound - Secondary ketimine - Imidazolidine - N-acylimine - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 494.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 494.228 Da
• Monoisotopic Mass: 494.228 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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