Water → 4,4,4-Trifluoro-2-hydroxy-1-(4-(2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl)piperazin-1-yl)butan-1-one

HRID 166016Notes

Reaction equation

HRID 166016 reaction equation
[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([N:19]3[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]3)[n:7][c:8](-[c:12]3[c:13]([OH:18])[cH:14][cH:15][cH:16][cH:17]3)[n:9][c:10]2[cH:11]1.[CH3:59][CH2:60][N:61]([CH2:62][CH3:63])[CH2:64][CH3:65].[F:25][C:26]([CH2:27][CH:28]([C:29](=[O:30])[OH:31])[OH:32])([F:33])[F:34].[O:66]=[CH:67][N:68]([CH3:69])[CH3:70].[OH2:71].[P-:35]([F:36])([F:37])([F:38])([F:39])([F:40])[F:41].[n:42]1([O:43][C:44]([N:45]([CH3:46])[CH3:47])=[N+:48]([CH3:49])[CH3:50])[c:51]2[n:52][cH:53][cH:54][cH:55][c:56]2[n:57][n:58]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([N:19]3[CH2:20][CH2:21][N:22]([C:29]([CH:28]([CH2:27][C:26]([F:25])([F:33])[F:34])[OH:32])=[O:30])[CH2:23][CH2:24]3)[n:7][c:8](-[c:12]3[c:13]([OH:18])[cH:14][cH:15][cH:16][cH:17]3)[n:9][c:10]2[cH:11]1

Participants

8

Reactant 7

HCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 9886HexafluorophosphateHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 198006174,4,4-Trifluoro-2-hydroxybutanoic acidHCID 1361346166-[7-methyl-4-(1-piperazinyl)-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone

Product 1

HCID 1361214534,4,4-Trifluoro-2-hydroxy-1-(4-(2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl)piperazin-1-yl)butan-1-one

Sources & evidence

ORD record
ord-76c475ed7999403c9eda4eb90416ced7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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