GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504772440
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772440
• Canonical Smiles: CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CC=C3
• IUPAC Name: 7-oxo-5-phenyl-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• InChIKey: VGXRQCOVGLGFIM-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,18H,1-2H3
• Isomeric SMILES: CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CC=C3
• Molecular Weight: 278.32
• Reaxy-Rn: 32509184
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32509184&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Pyrimidones Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Lactam - Carbonitrile - Nitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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

Associated Targets(Human)

MKN-45 (2102 Activities)

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A549 (127892 Activities)

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PC-9 (1037 Activities)

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MDA-MB-231 (73002 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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

KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)

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

KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)

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

KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)

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

KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)

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PHF8 Tchem Histone lysine demethylase PHF8 (151 Activities)

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KDM5C Tchem Lysine-specific demethylase 5C (224 Activities)

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

KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)

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

KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)

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KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)

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KDM3B Tbio Lysine-specific demethylase 3B (30 Activities)

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GES1 (603 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 278.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 278.117 Da
• Monoisotopic Mass: 278.117 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 611.000
• 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