WAY-304800-A - 10mM in DMSO , CAS No.345616-08-2

CAS: 345616-08-2 Cat. No.: W423522 Molecular Weight: 299.34762 PubChem CID: 731290

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Casein kinase 1δ inhibitors

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 3.601
• HBD Count: 1
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 528767832
• Canonical Smiles: CC1=C(SC2=NC=NC(=C12)NC3=CC4=C(C=C3)OCO4)C
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• InChIKey: KUVGCRMUXJJCHC-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O2S/c1-8-9(2)21-15-13(8)14(16-6-17-15)18-10-3-4-11-12(5-10)20-7-19-11/h3-6H,7H2,1-2H3,(H,16,17,18)
• Isomeric SMILES: CC1=C(SC2=NC=NC(=C12)NC3=CC4=C(C=C3)OCO4)C
• PubChem CID: 731290
• Molecular Weight: 299.34762

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Benzodioxoles Aminopyrimidines and derivatives Imidolactams Benzenoids Thiophenes Heteroaromatic compounds Secondary amines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Thienopyrimidine - Aminopyrimidine - Pyrimidine - Benzenoid - Imidolactam - Thiophene - Heteroaromatic compound - Acetal - Secondary amine - Oxacycle - Azacycle - Amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 299.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 299.073 Da
• Monoisotopic Mass: 299.073 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 386.000
• 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