Water → tert-butyl 3-[({4-[(1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)amino]quinazolin-7-yl}oxy)methyl]pyrrolidine-1-carboxylate

HRID 287952

反応式

HRID 287952 の反応式
[C:29](=[O:30])([O-:31])[O-:32].[C:54]([N:55]([CH3:56])[CH3:57])(=[O:58])[CH3:59].[CH3:35][S:36]([O:37][CH2:40][CH:41]1[CH2:42][N:43]([C:46](=[O:47])[O:48][C:49]([CH3:50])([CH3:51])[CH3:52])[CH2:44][CH2:45]1)(=[O:38])=[O:39].[Cs+:33].[Cs+:34].[F:1][c:2]1[cH:3][c:4]([NH:8][C:9]([CH2:10][n:11]2[n:12][cH:13][c:14]([NH:16][c:17]3[n:18][cH:19][n:20][c:21]4[cH:22][c:23]([OH:27])[cH:24][cH:25][c:26]34)[cH:15]2)=[O:28])[cH:5][cH:6][cH:7]1.[OH2:53]>>[F:1][c:2]1[cH:3][c:4]([NH:8][C:9]([CH2:10][n:11]2[n:12][cH:13][c:14]([NH:16][c:17]3[n:18][cH:19][n:20][c:21]4[cH:22][c:23]([O:27][CH2:40][CH:41]5[CH2:42][N:43]([C:46](=[O:47])[O:48][C:49]([CH3:50])([CH3:51])[CH3:52])[CH2:44][CH2:45]5)[cH:24][cH:25][c:26]34)[cH:15]2)=[O:28])[cH:5][cH:6][cH:7]1

参加物

7

反応物 6

HCID 962WaterHCID 19660Carbonate IonHCID 31374DimethylacetamideHCID 104967Cesium cation2 回HCID 4183641tert-Butyl 3-(((methylsulfonyl)oxy)methyl)pyrrolidine-1-carboxylateHCID 136383490N-(3-fluorophenyl)-2-{4-[(7-hydroxyquinazolin-4-yl)amino]-1H-pyrazol-1-yl}acetamide

生成物 1

HCID 68638512tert-butyl 3-[({4-[(1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)amino]quinazolin-7-yl}oxy)methyl]pyrrolidine-1-carboxylate

出典と根拠

ORDレコード
ord-12a693654bd04cf3b31df275f9cabe41
出典データセット
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

関連ノート

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