Potassium Cation → (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-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-oxo-4,5-dihydropyrazin-2-yl}phenyl)methyl Acetate

HRID 302099Notes

Reaction equation

HRID 302099 reaction equation
[Br:37][c:38]1[n:39][c:40]([NH:46][c:47]2[cH:48][c:49]3[c:54]([cH:55][cH:56]2)[CH2:53][N:52]([CH3:57])[CH2:51][CH2:50]3)[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.[CH3:66][C:67]#[N:68].[K+:63].[K+:64].[K+:65].[OH2:69].[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][c:49]3[c:54]([cH:55][cH:56]2)[CH2:53][N:52]([CH3:57])[CH2:51][CH2:50]3)[c:41](=[O:45])[n:42]([CH3:44])[cH:43]1

Participants

7

Reactant 6

HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 6342AcetonitrileHCID 580436765-Bromo-1-methyl-3-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ylamino)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 68208430(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-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-oxo-4,5-dihydropyrazin-2-yl}phenyl)methyl Acetate

Sources & evidence

ORD record
ord-256b83e6031741f59f8fd49390cffe05
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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