(4-(1H-Pyrazol-4-yl)-7H-pyrrolo[2，3-d]pyrimidin-7-yl)methyl pivalate - ≥97% , CAS No.1146629-77-7

CAS: 1146629-77-7 Cat. No.: H692290 Molecular Weight: 299.33 PubChem CID: 57868869

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)OCN1C=CC2=C(N=CN=C21)C3=CNN=C3
• IUPAC Name: [4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
• InChIKey: CPGIWDOJHYCMRW-UHFFFAOYSA-N
• INCHI: 1S/C15H17N5O2/c1-15(2,3)14(21)22-9-20-5-4-11-12(10-6-18-19-7-10)16-8-17-13(11)20/h4-8H,9H2,1-3H3,(H,18,19)
• Isomeric SMILES: CC(C)(C)C(=O)OCN1C=CC2=C(N=CN=C21)C3=CNN=C3
• PubChem CID: 57868869
• Molecular Weight: 299.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Substituted pyrroles Pyrimidines and pyrimidine derivatives Pyrazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Pyrimidine - Substituted pyrrole - Azole - Pyrazole - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-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

• Molecular Weight: 299.330 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 299.138 Da
• Monoisotopic Mass: 299.138 Da
• Topological Polar Surface Area: 85.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 411.000
• 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