2-Allyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one

Name: 2-Allyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one
Brand: ChemScene
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CAS No. 955368-90-8
Cat. No. CS-M1914
Purity≥95%
MDL No.MFCD19443206

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2-Allyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one|CS-M1914

Structure of 955368-90-8

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General Information

CAS No. 955368-90-8
Cat. No. CS-M1914
Purity ≥95%
MDL No. MFCD19443206
Storage -20°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₁₀N₄OS
Molecular Weight 222.27
Synonym(s) MK-1775 intermediate
SMILES O=C1C2=CN=C(SC)N=C2NN1CC=C

Description

2-Allyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one features a fused pyrazolopyrimidinone core with a strategically positioned allyl group and methylthio substituent. This combination enhances electronic modulation and facilitates downstream functionalization in medicinal chemistry applications. The molecule exhibits bench-stable handling characteristics and compatibility with standard synthetic protocols.

Application

2-Allyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one serves as a versatile building block for purine-derived heterocycles, enabling efficient functionalization at the pyrazolopyrimidine core. Its allyl and methylthio substituents offer orthogonal reactivity for cross-coupling and oxidation processes, while the enaminone tautomer facilitates nucleophilic attack and metal coordination. The compound exhibits good bench stability and compatibility with standard synthetic workflows, supporting scalable access to pharmaceutically relevant scaffolds.

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-P280-P302+P352

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Computational Chemistry Data

TPSA 63.57
LogP 1.0275
H_Acceptors 5
H_Donors 1
Rotatable_Bonds 3

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Key Words

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2-Allyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one

CAS No. 955368-90-8

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