Dimethylformamide → 4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[4,5-b][1,4] diazepine]-2'-ylamino)-N-(4-(4-ethyl-1,4-diazepan-1-yl)cyclohexyl)-3-methoxybenzamide
Reaction equation
[B-:42]([F:43])([F:44])([F:45])[F:46].[CH2:64]([CH3:65])[N:66]1[CH2:67][CH2:68][N:69]([CH:73]2[CH2:74][CH2:75][CH:76]([NH2:79])[CH2:77][CH2:78]2)[CH2:70][CH2:71][CH2:72]1.[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]3([CH2:12][CH2:13]3)[CH2:14]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:33]([N:34]([CH2:35][CH3:36])[CH:37]([CH3:38])[CH3:39])([CH3:40])[CH3:41].[O:80]=[CH:81][N:82]([CH3:83])[CH3:84].[n:47]1([O:48][C:49]([N:50]([CH3:51])[CH3:52])=[N+:53]([CH3:54])[CH3:55])[c:56]2[cH:57][cH:58][cH:59][cH:60][c:61]2[n:62][n:63]1>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[NH:79][CH:76]5[CH2:75][CH2:74][CH:73]([N:69]6[CH2:68][CH2:67][N:66]([CH2:64][CH3:65])[CH2:72][CH2:71][CH2:70]6)[CH2:78][CH2:77]5)[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]3([CH2:12][CH2:13]3)[CH2:14]2)[CH2:2][CH2:3][CH2:4][CH2:5]1Participants
7
Reactant 6
HCID 6228Dimethylformamide
HCID 26255Tetrafluoroborate
HCID 81531Diisopropylethylamine
HCID 130500O-benzotriazol-1-yl-tetramethyluronium
HCID 576350144-[(9-cyclopentyl-6,7,8,9-tetrahydro-5-methyl-6-oxospiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-2-yl)amino]-3-methoxybenzoic acid
HCID 581539344-(4-Ethyl-1,4-diazepan-1-yl)cyclohexanamineProduct 1
Sources & evidence
- ORD record
- ord-1e83eec0857b4cc2850ecce08940c47a
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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