Sodium ion → 2-(5-(5-(Azetidin-1-ylmethyl)-1-methyl-1H-pyrazol-3-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 173058Notes

Reaction equation

HRID 173058 reaction equation
[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.[CH3:145][O:146][CH2:147][CH2:148][O:149][CH3:150].[N:41]1([CH2:45][c:46]2[cH:47][c:48]([NH:52][c:53]3[c:54](=[O:61])[n:55]([CH3:60])[cH:56][c:57]([Br:59])[cH:58]3)[n:49][n:50]2[CH3:51])[CH2:42][CH2:43][CH2:44]1.[Na+:62].[Na+:63].[O-:64][C:65](=[O:66])[O-:67].[cH:68]1[cH:69][cH:70][c:71]([P:72]([Pd:73]([P:74]([c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)([c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)([P:93]([c:94]2[cH:95][cH:96][cH:97][cH:98][cH:99]2)([c:100]2[cH:101][cH:102][cH:103][cH:104][cH:105]2)[c:106]2[cH:107][cH:108][cH:109][cH:110][cH:111]2)[P:112]([c:113]2[cH:114][cH:115][cH:116][cH:117][cH:118]2)([c:119]2[cH:120][cH:121][cH:122][cH:123][cH:124]2)[c:125]2[cH:126][cH:127][cH:128][cH:129][cH:130]2)([c:131]2[cH:132][cH:133][cH:134][cH:135][cH:136]2)[c:137]2[cH:138][cH:139][cH:140][cH:141][cH:142]2)[cH:143][cH:144]1>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7](-[c:57]2[cH:56][n:55]([CH3:60])[c:54](=[O:61])[c:53]([NH:52][c:48]3[cH:47][c:46]([CH2:45][N:41]4[CH2:42][CH2:43][CH2:44]4)[n:50]([CH3:51])[n:49]3)[cH:58]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

7

Reactant 6

HCID 923Sodium ion2×HCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 670163313-(5-(Azetidin-1-ylmethyl)-1-methyl-1H-pyrazol-3-ylamino)-5-bromo-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 acetateHCID 178420554HCID 178420554, compound

Product 1

HCID 670162462-(5-(5-(Azetidin-1-ylmethyl)-1-methyl-1H-pyrazol-3-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-460d4b50d701471f8f9f221fde8863ce
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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