Synthesis routes of Imatinib

Imatinib

货号 B000729

: 152459-95-5

分子量: 493.6 g/mol

InChI 键: KTUFNOKKBVMGRW-UHFFFAOYSA-N

注意: 仅供研究使用。不适用于人类或兽医用途。

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Procedure details

Name

CC1COC(=O)O1

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

CCOC(C)O

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

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

COC(C)O

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

CC#N

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

CN1CCCC1=O

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

Quantity

Extracted from reaction SMILES

Type

reactant

Reaction Step One

Name

C[N+](=O)[O-]

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

[C:61]1(=[O:62])[O:63][CH:64]([CH3:65])[CH2:66][O:67]1.[CH2:48]([O:49][CH:50]([OH:51])[CH3:52])[CH3:53].[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.[CH3:38][S:39]([OH:40])(=[O:41])=[O:42].[CH3:43][O:44][CH:45]([OH:46])[CH3:47].[CH3:58][C:59]#[N:60].[CH3:68][N:69]1[CH2:70][CH2:71][CH2:72][C:73]1=[O:74].[CH3:75][OH:76].[N+:54]([CH3:55])([O-:56])=[O:57]>>[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.[CH3:38][S:39](=[O:40])(=[O:41])[OH:42]

Inputs

Step One

Name	CC1COC(=O)O1
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	CC1COC(=O)O1

Name	CCOC(C)O
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	CCOC(C)O

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	COC(C)O
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	COC(C)O

Name	CC#N
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	CC#N

Name	CN1CCCC1=O
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	CN1CCCC1=O

Name	CO
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	CO

Name	C[N+](=O)[O-]
Quantity	Extracted from reaction SMILES
Type	reactant
Smiles	C[N+](=O)[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.