Acetate → 2-(5-(5-Cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl acetate

HRID 154177Notes

Reaction equation

HRID 154177 reaction equation
[Br:41][c:42]1[cH:43][c:44]([NH:50][c:51]2[n:52][n:53]3[c:54]([cH:62]2)[CH2:55][N:56]([CH:59]2[CH2:60][CH2:61]2)[CH2:57][CH2:58]3)[c:45](=[O:49])[n:46]([CH3:48])[cH:47]1.[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([N:27]2[CH2:28][CH2:29][n:30]3[c:31]4[c:36]([cH:37][c:38]3[C:39]2=[O:40])[CH2:35][CH2:34][CH2:33][CH2:32]4)[cH:8][c:9]([F:26])[cH:10][c:11]1[N:12]1[C:13](=[O:25])[c:14]2[n:15]([c:16]3[c:21]([cH:22]2)[CH2:20][CH2:19][CH2:18][CH2:17]3)[CH2:23][CH2:24]1.[C:71]([O-:72])(=[O:73])[CH3:74].[CH3:76][C:77]#[N:78].[K+:68].[K+:69].[K+:70].[Na+:75].[OH2:79].[P:63]([O-:64])([O-:65])([O-:66])=[O:67]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7](-[c:42]2[cH:43][c:44]([NH:50][c:51]3[n:52][n:53]4[c:54]([cH:62]3)[CH2:55][N:56]([CH:59]3[CH2:60][CH2:61]3)[CH2:57][CH2:58]4)[c:45](=[O:49])[n:46]([CH3:48])[cH:47]2)[cH:8][c:9]([F:26])[cH:10][c:11]1[N:12]1[C:13](=[O:25])[c:14]2[n:15]([c:16]3[c:21]([cH:22]2)[CH2:20][CH2:19][CH2:18][CH2:17]3)[CH2:23][CH2:24]1

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 1061PhosphateHCID 6342AcetonitrileHCID 580436915-Bromo-3-(5-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methylpyridin-2(1H)-oneHCID 670164654-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl acetate

Product 1

HCID 580437822-(5-(5-Cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl acetate

Sources & evidence

ORD record
ord-dc5149b2b9894227b84ad303ee08086b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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