Benzylamine → Tirbanibulin

HRID 179281Notes

Reaction equation

HRID 179281 reaction equation
[NH2:51][CH2:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1.[O:1]1[CH2:2][CH2:3][N:4]([CH2:5][CH2:6][O:7][c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([CH2:16][C:17]#[N:18])[n:19][cH:20]3)[cH:21][cH:22]2)[CH2:23][CH2:24]1.[O:25]1[CH2:26][CH2:27][N:28]([CH2:31][CH2:32][O:33][c:34]2[cH:35][cH:36][c:37](-[c:40]3[cH:41][cH:42][c:43]([CH2:46][C:47](=[O:48])[O:49][CH3:50])[n:44][cH:45]3)[cH:38][cH:39]2)[CH2:29][CH2:30]1>>[O:25]1[CH2:26][CH2:27][N:28]([CH2:31][CH2:32][O:33][c:34]2[cH:35][cH:36][c:37](-[c:40]3[cH:41][cH:42][c:43]([CH2:46][C:47](=[O:48])[NH:51][CH2:52][c:53]4[cH:54][cH:55][cH:56][cH:57][cH:58]4)[n:44][cH:45]3)[cH:38][cH:39]2)[CH2:29][CH2:30]1

Participants

4

Reactant 3

HCID 7504BenzylamineHCID 441854212-(5-(4-(2-Morpholinoethoxy)phenyl)pyridin-2-yl)acetonitrileHCID 44185422Methyl 2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetate

Product 1

HCID 23635314Tirbanibulin

Sources & evidence

ORD record
ord-f5b62e7339814ad2a751c677cc43a69e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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