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

CAS: 378775-98-5 Cat. No.: W418012 Fórmula: C₂₂H₂₁N₃O₄ Peso molecular: 391.42 PubChem CID: 2059510

GRAU & PUREZA ≥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

Visão geral

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

Especificações

Sinónimos

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

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Propriedades do produto

ALogP

3.657

Contagem HBD

2

Ligação rotativa

7

Nomes e identificadores

Pubchem Sid

504760671

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760671

Sorrisos canónicos

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)

SMILES isoméricas

COC1=CC=C(C=C1)C2=C(OC3=NC=NC(=C23)NCCO)C4=CC=C(C=C4)OC

PubChem CID

2059510

Peso molecular

391.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 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