7-(Benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

Name: 7-(Benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
Brand: ChemScene
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CAS No. 186519-89-1
Cat. No. CS-0050136
Purity≥98%
MDL No.None

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7-(Benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine|CS-0050136

Structure of 186519-89-1

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General Information

CAS No. 186519-89-1
Cat. No. CS-0050136
Purity ≥98%
MDL No. None
Storage -20°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₈ClN₃O₂S
Molecular Weight 293.73
Synonym(s) 4-Chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-D]pyrimidine
SMILES ClC1=C2C=CN(C2=NC=N1)S(=O)(=O)C1=CC=CC=C1

Description

7-(Benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine is a bench-stable heterocyclic scaffold featuring a chloro substituent at the 4-position and a benzenesulfonyl group at the 7-position. This configuration imparts enhanced solubility and electronic modulation, enabling efficient coupling in transition-metal-catalyzed reactions. The molecule integrates readily into kinase inhibitor scaffolds and serves as a key intermediate in medicinal chemistry campaigns targeting ATP-binding sites.

Application

7-(Benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine serves as a versatile building block in medicinal chemistry, enabling efficient construction of purine-derived scaffolds. The 4-chloro substituent facilitates nucleophilic substitution reactions with amines and heterocycles, while the benzenesulfonyl group enhances solubility and modulates electronic properties. This compound exhibits excellent bench stability and is compatible with standard coupling protocols, making it well-suited for parallel synthesis campaigns targeting kinase inhibitors and other bioactive heterocycles.

Synthesis

Route1
- 98-09-9
- 3680-69-1
- ~10%
- 186519-89-1
References
- Mayasundari, Anand; Fujii, Naoaki Tetrahedron Letters, 2010 , vol. 51, # 27 p. 3597 - 3598
Route2
- 98-09-9
- ~89%
- 186519-89-1
References
- Blumenkopf, Todd A.; Flanagan, Mark E.; Brown, Matthew F.; Changelian, Paul S. Patent: US2002/19526 A1, 2002 ; US 20020019526 A1
Route3
- In-stock
  
  3680-71-5
- ~%
- 186519-89-1
References
- Kaspersen, Svein Jacob; Han, Jin; Norsett, Kristin G.; Rydsa, Line; Kjobli, Eli; Bugge, Steffen; Bjorkoy, Geir; Sundby, Eirik; Hoff, Bard Helge European Journal of Pharmaceutical Sciences, 2014 , vol. 59, # 1 p. 69 - 82

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 64.85
LogP 2.3217
H_Acceptors 5
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Skeleton Aromatic heterocycle compounds Pyrrole compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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7-(Benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

CAS No. 186519-89-1

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