Methanol → 1-[3-(3-Chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

HRID 187690Notes

Reaction equation

HRID 187690 reaction equation
[Br:1][CH2:2][CH:3]=[CH:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][c:10]2[c:11]3[c:12]([NH:20][c:21]4[cH:22][c:23]([Cl:28])[c:24]([F:27])[cH:25][cH:26]4)[n:13][cH:14][n:15][c:16]3[s:17][c:18]2[CH2:19]1.[CH3:43][OH:44].[CH:29]([CH3:30])([CH3:31])[NH:32][CH3:33].[CH:34]([N:35]([CH2:36][CH3:37])[CH:38]([CH3:39])[CH3:40])([CH3:41])[CH3:42].[Cl:45][CH2:46][Cl:47].[Cl:48][CH2:49][Cl:50].[O:51]=[CH:52][N:53]([CH3:54])[CH3:55]>>[CH2:2]([CH:3]=[CH:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][c:10]2[c:11]3[c:12]([NH:20][c:21]4[cH:22][c:23]([Cl:28])[c:24]([F:27])[cH:25][cH:26]4)[n:13][cH:14][n:15][c:16]3[s:17][c:18]2[CH2:19]1)[N:32]([CH:29]([CH3:30])[CH3:31])[CH3:33]

Participants

7

Reactant 6

HCID 887MethanolHCID 6228DimethylformamideHCID 6344Dichloromethane2×HCID 78485N-MethylisopropylamineHCID 81531DiisopropylethylamineHCID 668497424-Bromo-1-[4-(3-chloro-4-fluoro-phenylamino)-5,8-dihydro-6H-9-thia-1,3,7-triaza-fluoren-7-yl]-but-2-en-1-one

Product 1

HCID 668772521-[3-(3-Chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

Sources & evidence

ORD record
ord-1018a86d2d9e4e16b32e248032419b1b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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