2-Ethylbenzimidazole → 4-((2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)-3-isopropylpiperazin-2-one

HRID 1229276Notes

Reaction equation

HRID 1229276 reaction equation
[C:40](=[O:41])([O-:42])[O-:43].[CH2:29]([CH3:30])[c:31]1[nH:32][c:33]2[c:34]([n:35]1)[cH:36][cH:37][cH:38][cH:39]2.[Cl:1][c:2]1[n:3][c:4]([N:23]2[CH2:24][CH2:25][O:26][CH2:27][CH2:28]2)[c:5]2[n:6][c:7]([CH2:12][N:13]3[CH:14]([CH:20]([CH3:21])[CH3:22])[C:15](=[O:19])[NH:16][CH2:17][CH2:18]3)[n:8]([CH3:11])[c:9]2[n:10]1.[Cs+:44].[Cs+:45].[O:46]1[CH2:47][CH2:48][O:49][CH2:50][CH2:51]1.[O:54]=[C:55]([CH:56]=[CH:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1)[CH:64]=[CH:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1.[O:72]=[C:73]([CH:74]=[CH:75][c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1)[CH:82]=[CH:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1.[O:90]=[C:91]([CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1)[CH:100]=[CH:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1.[Pd:52].[Pd:53]>>[c:2]1(-[n:32]2[c:31]([CH2:29][CH3:30])[n:35][c:34]3[c:33]2[cH:39][cH:38][cH:37][cH:36]3)[n:3][c:4]([N:23]2[CH2:24][CH2:25][O:26][CH2:27][CH2:28]2)[c:5]2[n:6][c:7]([CH2:12][N:13]3[CH:14]([CH:20]([CH3:21])[CH3:22])[C:15](=[O:19])[NH:16][CH2:17][CH2:18]3)[n:8]([CH3:11])[c:9]2[n:10]1

Participants

8

Reactant 7

HCID 158072-EthylbenzimidazoleHCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 596053464-(2-Chloro-9-methyl-6-morpholin-4-yl-9H-purin-8-ylmethyl)-3-isopropylpiperazin-2-one

Product 1

HCID 596058104-((2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purin-8-yl)methyl)-3-isopropylpiperazin-2-one

Sources & evidence

ORD record
ord-27107882ba6f4bcda0354b734f763af8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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