4-(4-Boc-1-piperazinyl)-5-bromo-7H-pyrrolo[2，3-d]pyrimidine - ≥97% , CAS No.1072027-36-1

CAS: 1072027-36-1 Cat. No.: B692033 Molecular Weight: 382.26 PubChem CID: 58497312

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=NC3=C2C(=CN3)Br
• IUPAC Name: tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
• InChIKey: CLUNNCWOKMEGMR-UHFFFAOYSA-N
• INCHI: 1S/C15H20BrN5O2/c1-15(2,3)23-14(22)21-6-4-20(5-7-21)13-11-10(16)8-17-12(11)18-9-19-13/h8-9H,4-7H2,1-3H3,(H,17,18,19)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=NC3=C2C(=CN3)Br
• PubChem CID: 58497312
• Molecular Weight: 382.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Piperazine carboxylic acids Dialkylarylamines Aminopyrimidines and derivatives Substituted pyrroles Imidolactams Aryl bromides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Piperazine-1-carboxylic acid - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - Dialkylarylamine - Aminopyrimidine - Aryl bromide - Aryl halide - Imidolactam - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carbamic acid ester - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 382.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 381.08 Da
• Monoisotopic Mass: 381.08 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 436.000
• 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