Potassium Cation → 4-[(3-Bromophenyl)amino]-6-[(4-{N-[(tert-butyloxycarbonyl)methyl]-N-[2-(acetylsulphanyl)ethyl]amino)-1-oxo-2-buten-1-yl)-amino]-7-methoxy-quinazoline

HRID 101249

Reaction equation

HRID 101249 reaction equation
[Br:6][c:7]1[cH:8][c:9]([NH:13][c:14]2[n:15][cH:16][n:17][c:18]3[cH:19][c:20]([O:46][CH3:47])[c:21]([NH:24][C:25]([CH:26]=[CH:27][CH2:28][N:29]([CH2:30][CH2:31][O:32][S:33]([CH3:34])(=[O:35])=[O:36])[CH2:37][C:38](=[O:39])[O:40][C:41]([CH3:42])([CH3:43])[CH3:44])=[O:45])[cH:22][c:23]23)[cH:10][cH:11][cH:12]1.[C:1]([CH3:2])(=[S:3])[O-:4].[CH3:49][N:50]([CH3:51])[CH:52]=[O:53].[K+:5].[OH2:48]>>[C:1]([CH3:2])([S:3][CH2:31][CH2:30][N:29]([CH2:28][CH:27]=[CH:26][C:25]([NH:24][c:21]1[c:20]([O:46][CH3:47])[cH:19][c:18]2[n:17][cH:16][n:15][c:14]([NH:13][c:9]3[cH:8][c:7]([Br:6])[cH:12][cH:11][cH:10]3)[c:23]2[cH:22]1)=[O:45])[CH2:37][C:38](=[O:39])[O:40][C:41]([CH3:42])([CH3:43])[CH3:44])=[O:4]

Participants

6

Reactant 5

HCID 813Potassium CationHCID 962WaterHCID 6228DimethylformamideHCID 572144434-[(3-bromophenyl)amino]-6-[(4-(N-[(tert-butyloxycarbonyl)methyl]-N-[2-(methylsulphonyloxy)ethyl]amino}-1-oxo-2-buten-1-yl)amino]-7-methoxy-quinazolineHCID 178476994HCID 178476994, compound

Product 1

HCID 738794514-[(3-Bromophenyl)amino]-6-[(4-{N-[(tert-butyloxycarbonyl)methyl]-N-[2-(acetylsulphanyl)ethyl]amino)-1-oxo-2-buten-1-yl)-amino]-7-methoxy-quinazoline

Sources & evidence

ORD record
ord-b8ddc6b33adb4b3a84119dd345798791
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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