Acetonitrile → 1-(4-(9-(Dicyclopropylmethyl)-8-ethyl-9H-purin-6-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)thiourea

HRID 136149

Reaction equation

HRID 136149 reaction equation
[CH3:62][C:63]#[N:64].[Cl:35][c:36]1[c:37]2[n:38][c:39]([CH2:52][CH3:53])[n:40]([CH:45]([CH:46]3[CH2:47][CH2:48]3)[CH:49]3[CH2:50][CH2:51]3)[c:41]2[n:42][cH:43][n:44]1.[F:1][c:2]1[cH:3][c:4]([NH:21][C:22](=[S:23])[NH:24][C:25]([CH2:26][c:27]2[cH:28][cH:29][c:30]([F:33])[cH:31][cH:32]2)=[O:34])[cH:5][cH:6][c:7]1[O:8][c:9]1[c:10]2[c:11]([CH3:12])[c:13]([O:14][CH3:15])[cH:16][n:17]2[n:18][cH:19][n:20]1.[N:54]12[CH2:55][CH2:56][N:57]([CH2:58][CH2:59]1)[CH2:60][CH2:61]2>>[F:1][c:2]1[cH:3][c:4]([NH:21][C:22](=[S:23])[NH:24][C:25]([CH2:26][c:27]2[cH:28][cH:29][c:30]([F:33])[cH:31][cH:32]2)=[O:34])[cH:5][cH:6][c:7]1[O:8][c:36]1[c:37]2[n:38][c:39]([CH2:52][CH3:53])[n:40]([CH:45]([CH:46]3[CH2:47][CH2:48]3)[CH:49]3[CH2:50][CH2:51]3)[c:41]2[n:42][cH:43][n:44]1

Participants

5

Reactant 4

HCID 6342AcetonitrileHCID 9237DabcoHCID 116271861-(3-Fluoro-4-(6-methoxy-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)thioureaHCID 221436956-Chloro-9-dicyclopropylmethyl-8-ethylpurine

Product 1

HCID 117138301-(4-(9-(Dicyclopropylmethyl)-8-ethyl-9H-purin-6-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)thiourea

Sources & evidence

ORD record
ord-72d59c37d9f247a490fa3de6e79f392d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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