4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine

Name: 4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine
Brand: ChemScene
Availability: InStock
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CAS No. 57564-94-0
Cat. No. CS-W019391
Purity≥98%
MDL No.MFCD09025769

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4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine|CS-W019391

Structure of 57564-94-0

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General Information

CAS No. 57564-94-0
Cat. No. CS-W019391
Purity ≥98%
MDL No. MFCD09025769
Storage -20°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₆ClN₃S
Molecular Weight 199.66
Synonym(s) Inchi=1/C7H6cln3S/C1-12-7-10-5(8)4-2-3-9-6(4)11-7/H2-3H,1H3,(H,9,10,11
SMILES CSC1=NC(Cl)=C2C(NC=C2)=N1

Description

4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine is a heterocyclic building block featuring a chlorine atom at the 4-position and a methylthio group at C2, enabling direct functionalization in medicinal chemistry. This electron-deficient scaffold integrates readily into kinase inhibitors and nucleoside analogs under standard coupling conditions.

Application

4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine serves as a versatile building block for purine-derived scaffolds in medicinal chemistry. The chloro group enables efficient Pd-catalyzed cross-coupling reactions, while the methylthio substituent offers orthogonal reactivity and stability under standard synthetic conditions. This compound facilitates rapid access to biologically relevant heterocycles with high functional group tolerance and clean reaction profiles, making it ideal for lead optimization workflows.

Synthesis

Route1
- 67831-83-8
- ~80%
- In-stock
  
  57564-94-0
References
- Davies, Nicholas G.M.; Browne, Helen; Davis, Ben; Drysdale, Martin J.; Foloppe, Nicolas; Geoffrey, Stephanie; Gibbons, Ben; Hart, Terance; Hubbard, Roderick; Jensen, Michael Rugaard; Mansell, Howard; Massey, Andrew; Matassova, Natalia; Moore, Jonathan D.; Murray, James; Pratt, Robert; Ray, Stuart; Robertson, Alan; Roughley, Stephen D.; Schoepfer, Joseph; Scriven, Kirsten; Simmonite, Heather; Stokes, Stephen; Surgenor, Allan; Webb, Paul; Wood, Mike; Wright, Lisa; Brough, Paul Bioorganic and Medicinal Chemistry, 2012 , vol. 20, # 22 p. 6770 - 6789
Route2
- 52133-67-2
- ~%
- In-stock
  
  57564-94-0
References
- Bioorganic and Medicinal Chemistry, , vol. 20, # 22 p. 6770 - 6789
Route3
- In-stock
  
  7400-05-7
- ~%
- In-stock
  
  57564-94-0
References
- Bioorganic and Medicinal Chemistry, , vol. 20, # 22 p. 6770 - 6789

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 2811
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H301
Precautionary Statements : P264-P270-P330-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 41.57
LogP 2.3332
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrrole compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Key Words

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4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine

CAS No. 57564-94-0

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