WAY-311753-A - ≥98% , CAS No.345615-74-9

CAS: 345615-74-9 Cat. No.: W418505 Molecular Weight: 297.37 PubChem CID: 769491

GRADE & PURITY ≥98%

Storage

Room temperature

Overview

tyrosine kinase inhibitors

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 4.342
• HBD Count: 2
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 488191455
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191455
• Canonical Smiles: C1CCC2=C(C1)C3=C(N=CN=C3S2)NC4=CC=C(C=C4)O
• IUPAC Name: 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
• InChIKey: BTIBWAOCLJARHL-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3OS/c20-11-7-5-10(6-8-11)19-15-14-12-3-1-2-4-13(12)21-16(14)18-9-17-15/h5-9,20H,1-4H2,(H,17,18,19)
• Isomeric SMILES: C1CCC2=C(C1)C3=C(N=CN=C3S2)NC4=CC=C(C=C4)O
• PubChem CID: 769491
• Molecular Weight: 297.37

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: p-Aminophenols Aniline and substituted anilines Aminopyrimidines and derivatives 1-hydroxy-2-unsubstituted benzenoids Imidolactams Thiophenes Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aminophenol - P-aminophenol - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Aminopyrimidine - Phenol - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Thiophene - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 297.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 297.094 Da
• Monoisotopic Mass: 297.094 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 361.000
• 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