WAY-239320 - ≥95% , CAS No.378775-98-5

CAS: 378775-98-5 Cat. No.: W418012 Molecular Weight: 391.42 PubChem CID: 2059510

GRADE & PURITY ≥95%

Synonyms

2-{[5,6-Bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Chk1 inhibitor; Chk1 inhibitor; Aurora kinase inhibitor; Adenosine Kinase inhibitor;

Specifications

Synonyms

2-{[5, 6-Bis(4-methoxyphenyl)furo[2, 3-d]pyrimidin-4-yl]amino}ethanol

Specifications & Purity

≥95%

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.

Purity

≥95%

Product Properties

• ALogP: 3.657
• HBD Count: 2
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 504760671
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760671
• Canonical Smiles: COC1=CC=C(C=C1)C2=C(OC3=NC=NC(=C23)NCCO)C4=CC=C(C=C4)OC
• IUPAC Name: 2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethanol
• InChIKey: ARBUGBBNEFAECO-UHFFFAOYSA-N
• INCHI: 1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
• Isomeric SMILES: COC1=CC=C(C=C1)C2=C(OC3=NC=NC(=C23)NCCO)C4=CC=C(C=C4)OC
• PubChem CID: 2059510
• Molecular Weight: 391.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Diphenylfurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Diphenylfurans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3-diphenylfurans
• Alternative Parents: Furo[2,3-d]pyrimidines Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3-diphenylfuran - Furo[2,3-d]pyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary amine - Alkanolamine - Ether - Oxacycle - Azacycle - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C3-positions.
• External Descriptors: ethanolamines - furopyrimidine

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

Associated Targets(Human)

CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)

Discover Target: CDK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)

Discover Target: CHEK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 391.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 391.153 Da
• Monoisotopic Mass: 391.153 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 494.000
• 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