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Sodium Ion → N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

HRID 2343781
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HRID 2343781 반응식
[C:1]([O:2][C:3](=[O:4])[N:8]1[CH2:9][CH2:10][N:11]([CH2:14][c:15]2[c:16]([C:44]([F:45])([F:46])[F:47])[cH:17][c:18]([C:19](=[O:20])[NH:21][c:22]3[cH:23][c:24]([NH:29][c:30]4[n:31][cH:32][cH:33][c:34](-[c:36]5[cH:37][n:38][cH:39][n:40][cH:41]5)[n:35]4)[c:25]([CH3:28])[cH:26][cH:27]3)[cH:42][cH:43]2)[CH2:12][CH2:13]1)([CH3:5])([CH3:6])[CH3:7].[Cl:57][CH2:58][Cl:59].[Na+:56].[OH-:55].[OH:48][C:49]([C:50]([F:51])([F:52])[F:53])=[O:54]>>[NH:8]1[CH2:9][CH2:10][N:11]([CH2:14][c:15]2[c:16]([C:44]([F:45])([F:46])[F:47])[cH:17][c:18]([C:19](=[O:20])[NH:21][c:22]3[cH:23][c:24]([NH:29][c:30]4[n:31][cH:32][cH:33][c:34](-[c:36]5[cH:37][n:38][cH:39][n:40][cH:41]5)[n:35]4)[c:25]([CH3:28])[cH:26][cH:27]3)[cH:42][cH:43]2)[CH2:12][CH2:13]1
참가 물질출처 및 근거반응 노트

참가 물질

6

반응물 5

HCID 923Sodium IonHCID 961HydroxideHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 10055016Tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

생성물 1

HCID 10347480
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

출처 및 근거

ORD 기록
ord-e39982469fc0494ba3452ee1ff3a740c
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI
10.1039/C8SC04228D

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