2-((S)-4-(7-(8-Chloronaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile

Name: 2-((S)-4-(7-(8-Chloronaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile
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CAS No. 2206737-06-4
Cat. No. CS-0160137
Molecule weight532.08
Purity≥95%
MDL No.None

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2-((S)-4-(7-(8-Chloronaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile|CS-0160137

Structure of 2206737-06-4

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General Information

CAS No. 2206737-06-4
Cat. No. CS-0160137
Purity ≥95%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₂₉H₃₄ClN₇O
Molecular Weight 532.08
Synonym(s) None
SMILES N#CC[C@@H]1NCCN(C2=C3C(CN(C4=C5C(Cl)=CC=CC5=CC=C4)CC3)=NC(OC[C@H]6N(C)CCC6)=N2)C1

Description

This acetonitrile derivative features a complex heterocyclic core incorporating a chloronaphthalene moiety and a methylpyrrolidine group, enabling precise molecular recognition in target-directed synthesis. The piperazine linker provides structural flexibility, while the nitrile functionality enhances binding affinity and metabolic stability under standard bench conditions.

Application

This compound serves as a versatile building block for medicinal chemistry, enabling the construction of complex heterocyclic scaffolds via standard coupling and functional group interconversions. The naphthalene and pyrido[3,4-d]pyrimidine moieties provide structural rigidity and π-stacking potential, while the acetonitrile and piperazine functionalities offer synthetic handles for further derivatization. Bench-stable and compatible with common purification methods, it facilitates efficient access to target molecules in drug discovery campaigns.

Safety Information

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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 80.55
LogP 4.01078
H_Acceptors 8
H_Donors 1
Rotatable_Bonds 6

Other Classifications

Building Blocks Functional Group Ether

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Building Blocks Skeleton Aliphatic heterocycle compounds Pyrrolidine compounds

Building Blocks Skeleton Aliphatic heterocycle compounds Piperidine compounds

Building Blocks Skeleton Aliphatic heterocycle compounds Piperazine compounds

Building Blocks Skeleton Aromatic ring compounds Naphthalene compounds

Building Blocks Skeleton Chiral compounds Chiral Building Blocks

Key Words

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2-((S)-4-(7-(8-Chloronaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile

CAS No. 2206737-06-4

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