{2-[4-(3-Chloro-4-fluoro-phenylamino)-quinazolin-6-ylcarbamoyl]-ethyl}-carbamic acid t-butylester → Allitinib metabolite M6

HRID 1571434Notes

Reaction equation

HRID 1571434 reaction equation
[C:34]([O:35][C:36](=[O:37])[NH:38][CH2:39][CH2:40][C:41](=[O:42])[NH:43][c:44]1[cH:45][c:46]2[c:47]([cH:48][cH:49]1)[n:50][cH:51][n:52][c:53]2[NH:54][c:55]1[cH:56][cH:57][c:58]([F:59])[c:60]([Cl:61])[cH:62]1)([CH3:63])([CH3:64])[CH3:65].[NH2:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]2[c:10]([NH:17][c:18]3[cH:19][c:20]([Cl:33])[c:21]([O:24][CH2:25][c:26]4[cH:27][c:28]([F:32])[cH:29][cH:30][cH:31]4)[cH:22][cH:23]3)[n:11][cH:12][n:13][c:14]2[cH:15][cH:16]1>>[NH2:6][c:7]1[cH:8][c:9]2[c:10]([NH:17][c:18]3[cH:19][c:20]([Cl:33])[c:21]([O:24][CH2:25][c:26]4[cH:27][c:28]([F:32])[cH:29][cH:30][cH:31]4)[cH:22][cH:23]3)[n:11][cH:12][n:13][c:14]2[cH:15][cH:16]1

Participants

3

Reactant 2

HCID 11698299{2-[4-(3-Chloro-4-fluoro-phenylamino)-quinazolin-6-ylcarbamoyl]-ethyl}-carbamic acid t-butylesterHCID 673341233-Amino-N-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)propanamide

Product 1

HCID 53630477Allitinib metabolite M6

Sources & evidence

ORD record
ord-8713a3dffa9c417587fe13ca5e1f9784
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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