Sodium ion → 2-(6-(1-Cyclopropyl-1H-pyrazol-4-ylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

HRID 137300Notes

Reaction equation

HRID 137300 reaction equation
[Br:1][c:2]1[n:3][c:4]([NH:10][c:11]2[cH:12][n:13][n:14]([CH:16]3[CH2:17][CH2:18]3)[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:19]([CH3:20])(=[O:21])[O:22][CH2:23][c:24]1[c:25]([N:39]2[C:40](=[O:52])[c:41]3[n:42]([c:43]4[c:48]([cH:49]3)[CH2:47][CH2:46][CH2:45][CH2:44]4)[CH2:50][CH2:51]2)[cH:26][cH:27][cH:28][c:29]1[B:30]1[O:31][C:32]([CH3:33])([CH3:34])[C:35]([CH3:36])([CH3:37])[O:38]1.[C:53](=[O:54])([O-:55])[O-:56].[CH3:59][O:60][CH2:61][CH2:62][O:63][CH3:64].[Cl:142][CH2:143][Cl:144].[Na+:57].[Na+:58].[cH:65]1[cH:66][cH:67][c:68]([P:69]([Pd:70]([P:71]([c:72]2[cH:73][cH:74][cH:75][cH:76][cH:77]2)([c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)[c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)([P:90]([c:91]2[cH:92][cH:93][cH:94][cH:95][cH:96]2)([c:97]2[cH:98][cH:99][cH:100][cH:101][cH:102]2)[c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)[P:109]([c:110]2[cH:111][cH:112][cH:113][cH:114][cH:115]2)([c:116]2[cH:117][cH:118][cH:119][cH:120][cH:121]2)[c:122]2[cH:123][cH:124][cH:125][cH:126][cH:127]2)([c:128]2[cH:129][cH:130][cH:131][cH:132][cH:133]2)[c:134]2[cH:135][cH:136][cH:137][cH:138][cH:139]2)[cH:140][cH:141]1>>[c:2]1(-[c:29]2[c:24]([CH2:23][O:22][C:19]([CH3:20])=[O:21])[c:25]([N:39]3[C:40](=[O:52])[c:41]4[n:42]([c:43]5[c:48]([cH:49]4)[CH2:47][CH2:46][CH2:45][CH2:44]5)[CH2:50][CH2:51]3)[cH:26][cH:27][cH:28]2)[n:3][c:4]([NH:10][c:11]2[cH:12][n:13][n:14]([CH:16]3[CH2:17][CH2:18]3)[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 6344DichloromethaneHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 580438772-(2-(Acetoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-oneHCID 580442185-Bromo-3-(1-cyclopropyl-1H-pyrazol-4-ylamino)-1-methylpyrazin-2(1H)-oneHCID 178420554HCID 178420554, compound

Product 1

HCID 670161882-(6-(1-Cyclopropyl-1H-pyrazol-4-ylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

Sources & evidence

ORD record
ord-86833b5731d0401ab00923f2ed0865df
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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