Prexasertib mesylate monohydrate - ≥98% , CAS No.1234015-57-6

CAS: 1234015-57-6 Cat. No.: P953756 PubChem CID: 46836099

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N.CS(=O)(=O)O.O
• IUPAC Name: 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;methanesulfonic acid;hydrate
• InChIKey: LCYWXOLNJNHLGN-UHFFFAOYSA-N
• INCHI: 1S/C18H19N7O2.CH4O3S.H2O/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17;1-5(2,3)4;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);1H3,(H,2,3,4);1H2
• Isomeric SMILES: COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N.CS(=O)(=O)O.O
• Alternate CAS: 1234015-57-6
• PubChem CID: 46836099

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aminopyrazines Imidolactams Sulfonyls Alkanesulfonic acids Organosulfonic acids Methanesulfonates Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Monoalkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenylpyrazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyrazine - Monocyclic benzene moiety - Pyrazine - Benzenoid - Imidolactam - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Methanesulfonate - Azacycle - Secondary amine - Ether - Carbonitrile - Nitrile - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Amine - Cyanide - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

• Molecular Weight: 479.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 479.159 Da
• Monoisotopic Mass: 479.159 Da
• Topological Polar Surface Area: 199.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 592.000
• 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: 3

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