Dimethylformamide → 4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide

HRID 1153595

Reaction equation

HRID 1153595 reaction equation
[B-:42]([F:43])([F:44])([F:45])[F:46].[CH:1]1([N:6]2[c:7]3[c:8]([cH:18][n:19][c:20]([NH:22][c:23]4[c:24]([F:32])[cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]4)[n:21]3)[N:9]([CH3:17])[C:10](=[O:16])[C:11]3([CH2:12][CH2:13][CH2:14]3)[CH2:15]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].[NH2:64][N:65]1[CH2:66][CH2:67][N:68]([CH3:71])[CH2:69][CH2:70]1.[O:72]=[CH:73][N:74]([CH3:75])[CH3:76].[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:18][n:19][c:20]([NH:22][c:23]4[c:24]([F:32])[cH:25][c:26]([C:27](=[O:28])[NH:64][N:65]5[CH2:66][CH2:67][N:68]([CH3:71])[CH2:69][CH2:70]5)[cH:30][cH:31]4)[n:21]3)[N:9]([CH3:17])[C:10](=[O:16])[C:11]3([CH2:12][CH2:13][CH2:14]3)[CH2:15]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

7

Reactant 6

HCID 6228DimethylformamideHCID 26255TetrafluoroborateHCID 813491-Amino-4-methylpiperazineHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 581540714-(9'-Cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-fluorobenzoic acid

Product 1

HCID 426385564-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide

Sources & evidence

ORD record
ord-ab8004c25d6149c1ba1eaac1954ce875
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Linked notes

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