Synthesis routes of Imatinib

Imatinib

カタログ番号 B000729

: 152459-95-5

分子量: 493.6 g/mol

InChIキー: KTUFNOKKBVMGRW-UHFFFAOYSA-N

注意: 研究専用です。人間または獣医用ではありません。

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Procedure details

Name

Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

CS(=O)(=O)O

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

C1COCO1

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Name

CS(=O)(=O)O

Identifiers

REACTION_SMILES

[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:8][c:9]2[cH:10][cH:11][c:12]([C:15](=[O:16])[NH:17][c:18]3[cH:19][cH:20][c:21]([CH3:22])[c:23]([NH:24][c:25]4[n:26][cH:27][cH:28][c:29](-[c:31]5[cH:32][cH:33][cH:34][n:35][cH:36]5)[n:30]4)[cH:37]3)[cH:13][cH:14]2)[CH2:6][CH2:7]1.[CH3:43][S:44]([OH:45])(=[O:46])=[O:47].[O:38]1[CH2:39][CH2:40][O:41][CH2:42]1.[OH2:48]>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:8][c:9]2[cH:10][cH:11][c:12]([C:15](=[O:16])[NH:17][c:18]3[cH:19][cH:20][c:21]([CH3:22])[c:23]([NH:24][c:25]4[n:26][cH:27][cH:28][c:29](-[c:31]5[cH:32][cH:33][cH:34][n:35][cH:36]5)[n:30]4)[cH:37]3)[cH:13][cH:14]2)[CH2:6][CH2:7]1.[CH3:43][S:44](=[O:45])(=[O:46])[OH:47]

Inputs

Step One

Name	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Name	CS(=O)(=O)O
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	CS(=O)(=O)O

Name	C1COCO1
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	C1COCO1

Name	O
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	O

Outcomes

Product

Name	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
Type	product
Smiles	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Name	CS(=O)(=O)O
Type	product
Smiles	CS(=O)(=O)O

Source

Open Reaction Database (ORD)

Description

The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.