Acetate → (2-{4,4-Dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl}-6-[5-({5-[2-(dimethylamino)ethoxy]pyridin-2-yl}amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]-4-fluorophenyl)methyl Acetate

HRID 1221129Notes

Reaction equation

HRID 1221129 reaction equation
[Br:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([O:17][CH2:18][CH2:19][N:20]([CH3:21])[CH3:22])[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:23]([CH3:24])(=[O:25])[O:26][CH2:27][c:28]1[c:29]([N:44]2[C:45](=[O:58])[c:46]3[s:47][c:48]4[c:52]([c:53]3[CH2:54][CH2:55]2)[CH2:51][C:50]([CH3:56])([CH3:57])[CH2:49]4)[cH:30][c:31]([F:43])[cH:32][c:33]1[B:34]1[O:35][C:36]([CH3:37])([CH3:38])[C:39]([CH3:40])([CH3:41])[O:42]1.[C:67]([O-:68])(=[O:69])[CH3:70].[CH3:72][C:73]#[N:74].[K+:64].[K+:65].[K+:66].[Na+:71].[OH2:75].[P:59]([O-:60])([O-:61])([O-:62])=[O:63]>>[c:2]1(-[c:33]2[c:28]([CH2:27][O:26][C:23]([CH3:24])=[O:25])[c:29]([N:44]3[C:45](=[O:58])[c:46]4[s:47][c:48]5[c:52]([c:53]4[CH2:54][CH2:55]3)[CH2:51][C:50]([CH3:56])([CH3:57])[CH2:49]5)[cH:30][c:31]([F:43])[cH:32]2)[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([O:17][CH2:18][CH2:19][N:20]([CH3:21])[CH3:22])[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 1061PhosphateHCID 6342AcetonitrileHCID 580440075-bromo-3-(5-(2-(dimethylamino)ethoxy)pyridin-2-ylamino)-1-methylpyridin-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 68096612(2-{4,4-Dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl}-6-[5-({5-[2-(dimethylamino)ethoxy]pyridin-2-yl}amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]-4-fluorophenyl)methyl Acetate

Sources & evidence

ORD record
ord-6c7bf76af66d4aa191e9771fdb5396f2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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