Water → N-(3-(6-(4-(1,4-Dimethyl-3-oxopiperazin-2-yl)phenylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide

HRID 199398Notes

Reaction equation

HRID 199398 reaction equation
[CH:46]([N:47]([CH2:48][CH3:49])[CH:50]([CH3:51])[CH3:52])([CH3:53])[CH3:54].[NH2:1][c:2]1[c:3]([CH3:32])[c:4](-[c:8]2[n:9][c:10]([NH:16][c:17]3[cH:18][cH:19][c:20]([CH:23]4[N:24]([CH3:31])[CH2:25][CH2:26][N:27]([CH3:30])[C:28]4=[O:29])[cH:21][cH:22]3)[c:11](=[O:15])[n:12]([CH3:14])[cH:13]2)[cH:5][cH:6][cH:7]1.[O:33]=[C:34]1[CH2:35][CH2:36][CH2:37][c:38]2[c:39]1[s:40][c:41]([C:43](=[O:44])[OH:45])[cH:42]2.[O:83]=[CH:84][N:85]([CH3:86])[CH3:87].[OH2:82].[P-:55]([F:56])([F:57])([F:58])([F:59])([F:60])[F:61].[n:62]1([O:63][P+:64]([N:65]([CH3:66])[CH3:67])([N:68]([CH3:69])[CH3:70])[N:71]([CH3:72])[CH3:73])[c:74]2[cH:75][cH:76][cH:77][cH:78][c:79]2[n:80][n:81]1>>[NH:1]([c:2]1[c:3]([CH3:32])[c:4](-[c:8]2[n:9][c:10]([NH:16][c:17]3[cH:18][cH:19][c:20]([CH:23]4[N:24]([CH3:31])[CH2:25][CH2:26][N:27]([CH3:30])[C:28]4=[O:29])[cH:21][cH:22]3)[c:11](=[O:15])[n:12]([CH3:14])[cH:13]2)[cH:5][cH:6][cH:7]1)[C:43]([c:41]1[s:40][c:39]2[c:38]([cH:42]1)[CH2:37][CH2:36][CH2:35][C:34]2=[O:33])=[O:44]

Participants

8

Reactant 7

HCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 124335Benzotriazol-1-yloxy-tris(dimethylamino)phosphoniumHCID 576251475-(3-Amino-2-methylphenyl)-3-(4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenylamino)-1-methylpyrazin-2(1H)-oneHCID 576251597-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic Acid

Product 1

HCID 25234214N-(3-(6-(4-(1,4-Dimethyl-3-oxopiperazin-2-yl)phenylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide

Sources & evidence

ORD record
ord-37060d02fd2941a88245294c1bfb8b12
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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