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-(1-methyl-5-{[5-(oxetan-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl)methyl Acetate

HRID 1214375Notes

Reaction equation

HRID 1214375 reaction equation
[Br:37][c:38]1[cH:39][c:40]([NH:46][c:47]2[n:48][n:49]3[c:50]([cH:59]2)[CH2:51][N:52]([CH:55]2[CH2:56][O:57][CH2:58]2)[CH2:53][CH2:54]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.[C:60]([O-:61])(=[O:62])[CH3:63].[CH3:65][C:66]#[N:67].[Na+:64]>>[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[cH:39][c:40]([NH:46][c:47]2[n:48][n:49]3[c:50]([cH:59]2)[CH2:51][N:52]([CH:55]2[CH2:56][O:57][CH2:58]2)[CH2:53][CH2:54]3)[c:41](=[O:45])[n:42]([CH3:44])[cH:43]1

Participants

6

Reactant 5

HCID 175AcetateHCID 923Sodium ionHCID 6342AcetonitrileHCID 580441695-bromo-1-methyl-3-(5-(oxetan-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyridin-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 58043643(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-(1-methyl-5-{[5-(oxetan-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl)methyl Acetate

Sources & evidence

ORD record
ord-eba3a2b5e0044d7baffc54a911e49ca1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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