2-Amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidine - ≥95% , CAS No.84955-31-7

CAS: 84955-31-7 Cat. No.: B301415 Molecular Weight: 168.58 EC Number: 640-149-4

GRADE & PURITY ≥95%

Synonyms

2-amino-4-chloro-pyrrolo[2,3-d]pyrimidine | 2-amino-4-chloropyrrolo[2,3-d]pyrimidine | 2-amino-4-chloro-7H-pyrrolo[2,3-d ]pyrimidine | BCP27471 | EN300-225495 | AKOS005258691 | BBL101341 | 2-amino-4-chloro-1H-pyrrolo[2,3-d]pyrimidine | 4-chloro-7H-pyrrolo

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-amino-4-chloro-pyrrolo[2, 3-d]pyrimidine | 2-amino-4-chloropyrrolo[2, 3-d]pyrimidine | 2-amino-4-chloro-7H-pyrrolo[2, 3-d ]pyrimidine | BCP27471 | EN300-225495 | AKOS005258691 | BBL101341 | 2-amino-4-chloro-1H-pyrrolo[2, 3-d]pyrimidine | 4-chloro-7H-pyrrolo

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763607
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763607
• Canonical Smiles: C1=CNC2=C1C(=NC(=N2)N)Cl
• IUPAC Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• InChIKey: VIVLSUIQHWGALQ-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)
• Isomeric SMILES: C1=CNC2=C1C(=NC(=N2)N)Cl
• WGK Germany: 3
• Molecular Weight: 168.58
• Reaxy-Rn: 4248155
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4248155&ln=

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: Halopyrimidines Aminopyrimidines and derivatives Aryl chlorides Pyrroles Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Pyrrole - Azacycle - Organochloride - Organohalogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - 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

Associated Targets(Human)

CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)

Discover Target: CHUK

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 215-220℃
• Molecular Weight: 168.580 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.02 Da
• Monoisotopic Mass: 168.02 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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