Acetate → (2-{4,4-Dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl}-4-fluoro-6-(4-methyl-6-{[4-(1-methylazetidin-3-yl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl)methyl Acetate

HRID 1121366Notes

Reaction equation

HRID 1121366 reaction equation
[Br:37][c:38]1[n:39][c:40]([NH:46][c:47]2[cH:48][cH:49][c:50]([CH:53]3[CH2:54][N:55]([CH3:57])[CH2:56]3)[cH:51][cH:52]2)[c:41](=[O:45])[n:42]([CH3:44])[cH:43]1.[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([N:22]2[C:23](=[O:36])[c:24]3[s:25][c:26]4[c:30]([c:31]3[CH2:32][CH2:33]2)[CH2:29][C:28]([CH3:34])([CH3:35])[CH2:27]4)[cH:8][c:9]([F:21])[cH:10][c:11]1[B:12]1[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]1.[C:66]([O-:67])(=[O:68])[CH3:69].[CH3:71][C:72]#[N:73].[K+:63].[K+:64].[K+:65].[Na+:70].[OH2:74].[P:58]([O-:59])([O-:60])([O-:61])=[O:62]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([N:22]2[C:23](=[O:36])[c:24]3[s:25][c:26]4[c:30]([c:31]3[CH2:32][CH2:33]2)[CH2:29][C:28]([CH3:34])([CH3:35])[CH2:27]4)[cH:8][c:9]([F:21])[cH:10][c:11]1-[c:38]1[n:39][c:40]([NH:46][c:47]2[cH:48][cH:49][c:50]([CH:53]3[CH2:54][N:55]([CH3:57])[CH2:56]3)[cH:51][cH:52]2)[c:41](=[O:45])[n:42]([CH3:44])[cH:43]1

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 1061PhosphateHCID 6342AcetonitrileHCID 580439355-Bromo-1-methyl-3-(4-(1-methylazetidin-3-yl)phenylamino)pyrazin-2(1H)-oneHCID 67016224(2-{4,4-Dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl}-4-fluoro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl Acetate

Product 1

HCID 68096614(2-{4,4-Dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl}-4-fluoro-6-(4-methyl-6-{[4-(1-methylazetidin-3-yl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl)methyl Acetate

Sources & evidence

ORD record
ord-d1f234a067d344b6b3b31b286e73e9b0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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