Toluene → Tirbanibulin

HRID 213143Notes

Reaction equation

HRID 213143 reaction equation
[CH2:27]([c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)[NH2:34].[CH3:35][O:36][c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1.[CH3:50][CH2:51][CH2:52][CH2:53][CH2:54][CH2:55][CH3:56].[CH3:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1.[CH3:64][CH2:65][CH2:66][CH2:67][CH2:68][CH2:69][CH3:70].[O:1]1[CH2:2][CH2:3][N:4]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][c:13](-[c:16]3[cH:17][cH:18][c:19]([CH2:22][C:23](=[O:24])[O:25][CH3:26])[n:20][cH:21]3)[cH:14][cH:15]2)[CH2:5][CH2:6]1.[c:43]1([CH3:44])[cH:45][cH:46][cH:47][cH:48][cH:49]1>>[O:1]1[CH2:2][CH2:3][N:4]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][c:13](-[c:16]3[cH:17][cH:18][c:19]([CH2:22][C:23](=[O:24])[NH:34][CH2:27][c:28]4[cH:29][cH:30][cH:31][cH:32][cH:33]4)[n:20][cH:21]3)[cH:14][cH:15]2)[CH2:5][CH2:6]1

Participants

6

Reactant 5

HCID 1140Toluene2×HCID 7504BenzylamineHCID 7519AnisoleHCID 8900Heptane2×HCID 44185422Methyl 2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetate

Product 1

HCID 23635314Tirbanibulin

Sources & evidence

ORD record
ord-702f9875681a45dabed537fd07d5b43f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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