Ibrutinib impurity 2

Name: Ibrutinib impurity 2
Brand: ChemScene
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CAS No. 1022150-11-3
Cat. No. CS-M2599
Purity≥98%
MDL No.MFCD28167899

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Structure of 1022150-11-3

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General Information

CAS No. 1022150-11-3
Cat. No. CS-M2599
Purity ≥98%
MDL No. MFCD28167899
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₂₇H₃₀N₆O₃
Molecular Weight 486.58
Synonym(s) None
SMILES NC1=C2C(N(N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)[C@H]5CN(C(OC(C)(C)C)=O)CCC5)=NC=N1

Description

(R)-tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate is a chiral pyrazolopyrimidine scaffold featuring a pendant piperidine ester. This configurationally stable intermediate integrates a pharmacophoric core with enhanced solubility and synthetic tractability for targeted kinase inhibitor development.

Application

(R)-tert-Butyl 3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate serves as a key synthetic intermediate for pyrazolopyrimidine-based scaffolds. The molecule features a readily accessible primary amine and a stable tert-butyl carbamate group, enabling orthogonal functionalization. It facilitates efficient derivatization in medicinal chemistry campaigns, particularly for kinase inhibitors and heterocyclic drug candidates, owing to its bench stability, compatibility with standard coupling reactions, and ease of purification.

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 108.39
LogP 5.4398
H_Acceptors 8
H_Donors 1
Rotatable_Bonds 4

Other Classifications

Building Blocks Skeleton Chiral compounds Chiral Building Blocks

Building Blocks Skeleton Aliphatic heterocycle compounds Piperidine compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrazole compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Ibrutinib impurity 2

CAS No. 1022150-11-3

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