Benzyl (2S)-4-(7-(8-chloronaphthalen-1-yl)-2-(methylsulfinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate

Name: Benzyl (2S)-4-(7-(8-chloronaphthalen-1-yl)-2-(methylsulfinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
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CAS No. 2502155-77-1
Cat. No. CS-0181082
Molecule weight615.14
Purity≥95%
MDL No.None

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Benzyl (2S)-4-(7-(8-chloronaphthalen-1-yl)-2-(methylsulfinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate|CS-0181082

Structure of 2502155-77-1

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General Information

CAS No. 2502155-77-1
Cat. No. CS-0181082
Purity ≥95%
MDL No. None
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃₂H₃₁ClN₆O₃S
Molecular Weight 615.14
Synonym(s) None
SMILES O=C(N1[C@@H](CC#N)CN(C2=C3C(CN(C4=C5C(Cl)=CC=CC5=CC=C4)CC3)=NC(S(C)=O)=N2)CC1)OCC6=CC=CC=C6

Description

Benzyl (2S)-4-(7-(8-chloronaphthalen-1-yl)-2-(methylsulfinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate features a sterically defined chiral center and a bifunctional piperazine scaffold that integrates a cyanomethyl group and a methylsulfinyl moiety. The molecule combines electron-deficient naphthalene and heterocyclic pyridopyrimidine frameworks, enabling precise structural control in targeted covalent inhibitor design. This configuration supports robust binding interactions while maintaining bench-stable handling under standard conditions.

Application

Benzyl (2S)-4-(7-(8-chloronaphthalen-1-yl)-2-(methylsulfinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate serves as a versatile building block for medicinal chemistry campaigns. Its modular structure enables efficient access to complex heterocyclic scaffolds through standard deprotection and coupling reactions. The methylsulfinyl group offers controlled redox stability, while the cyanomethyl moiety facilitates downstream functionalization. Bench-stable and compatible with routine purification methods, it supports scalable synthesis of target molecules in drug discovery workflows.

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 : H315-H319
Precautionary Statements : P264-P280-P302+P352-P362+P364

Quality Control

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Computational Chemistry Data

TPSA 102.66
LogP 5.32438
H_Acceptors 8
H_Donors 0
Rotatable_Bonds 6

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Sulfoxide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine 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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Benzyl (2S)-4-(7-(8-chloronaphthalen-1-yl)-2-(methylsulfinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate

CAS No. 2502155-77-1

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