Water → 4-Amino-18,20-dimethyl-12-(morpholine-4-carbonyl)-7-thia-3,5,11,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-10,16-dione

HRID 2338951Notes

Reaction equation

HRID 2338951 reaction equation
[C:1]([O:2][C:6]([c:7]1[c:8]([CH3:46])[cH:9][c:10]([CH3:45])[c:11](-[c:13]2[n:14][c:15]([NH2:44])[n:16][c:17]([S:19][CH2:20][CH2:21][C:22]([NH:23][CH:24]([CH2:25][CH2:26][NH:27][C:3]([O:4][C:5]([CH3:28])([CH3:29])[CH3:30])=[O:31])[C:35](=[O:36])[N:37]3[CH2:38][CH2:39][O:40][CH2:41][CH2:42]3)=[O:43])[cH:18]2)[cH:12]1)=[O:47])([CH3:32])([CH3:33])[CH3:34].[CH:55]([N:56]([CH:57]([CH3:58])[CH3:59])[CH2:60][CH3:61])([CH3:62])[CH3:63].[Cl:65][CH2:66][Cl:67].[OH2:64].[OH:48][C:49]([C:50]([F:51])([F:52])[F:53])=[O:54]>>[C:6]1(=[O:47])[c:7]2[c:8]([CH3:46])[cH:9][c:10]([CH3:45])[c:11]([cH:12]2)-[c:13]2[n:14][c:15]([NH2:44])[n:16][c:17]([cH:18]2)[S:19][CH2:20][CH2:21][C:22](=[O:43])[NH:23][CH:24]([C:35](=[O:36])[N:37]2[CH2:38][CH2:39][O:40][CH2:41][CH2:42]2)[CH2:25][CH2:26][NH:27]1

Participants

6

Reactant 5

HCID 962WaterHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 81531DiisopropylethylamineHCID 68416313Tert-butyl 5-[2-amino-6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate

Product 1

HCID 592246954-Amino-18,20-dimethyl-12-(morpholine-4-carbonyl)-7-thia-3,5,11,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-10,16-dione

Sources & evidence

ORD record
ord-815368ed03ff4889a4bf44f7762e4c03
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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