Toluene → Saracatinib

HRID 2154146Notes

Reaction equation

HRID 2154146 reaction equation
[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:8][CH2:9][O:10][c:11]2[cH:12][c:13]([O:22][CH:23]3[CH2:24][CH2:25][O:26][CH2:27][CH2:28]3)[c:14]3[c:15](=[O:21])[nH:16][cH:17][n:18][c:19]3[cH:20]2)[CH2:6][CH2:7]1.[CH3:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[CH:34]([N:35]([CH:36]([CH3:37])[CH3:38])[CH2:39][CH3:40])([CH3:41])[CH3:42].[Cl:43][c:44]1[cH:45][cH:46][c:47]2[c:48]([c:49]1[NH2:50])[O:51][CH2:52][O:53]2.[P:29]([Cl:30])([Cl:31])([Cl:32])=[O:33]>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:8][CH2:9][O:10][c:11]2[cH:12][c:13]([O:22][CH:23]3[CH2:24][CH2:25][O:26][CH2:27][CH2:28]3)[c:14]3[c:15]([NH:50][c:49]4[c:44]([Cl:43])[cH:45][cH:46][c:47]5[c:48]4[O:51][CH2:52][O:53]5)[n:16][cH:17][n:18][c:19]3[cH:20]2)[CH2:6][CH2:7]1

Participants

6

Reactant 5

HCID 1140TolueneHCID 24813Phosphorus oxychlorideHCID 81531DiisopropylethylamineHCID 113672535-Chloro-1,3-benzodioxol-4-amineHCID 1355255577-(2-(4-Methylpiperazin-1-yl)ethoxy)-5-((tetrahydro-2H-pyran-4-yl)oxy)quinazolin-4(3H)-one

Product 1

HCID 10302451Saracatinib

Sources & evidence

ORD record
ord-f0721ef58f564b2fa0be6488a2abb460
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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