Dimethylformamide → 4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-ethoxy-N-(1-ethyl-piperidin-4-yl)-benzamide

HRID 1548519Notes

Reaction equation

HRID 1548519 reaction equation
[CH3:51][N:52]([C:53]([N:54]([CH3:55])[CH3:56])=[N+:57]1[c:58]2[cH:59][cH:60][cH:61][cH:62][c:63]2[N+:64]([O-:65])=[N:66]1)[CH3:67].[CH3:86][N:87]([CH3:88])[CH:89]=[O:90].[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][CH2:32][CH3:33])[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]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:68]([N:69]([CH:70]([CH3:71])[CH3:72])[CH2:73][CH3:74])([CH3:75])[CH3:76].[NH2:77][CH:78]1[CH2:79][CH2:80][N:81]([CH2:84][CH3:85])[CH2:82][CH2:83]1.[OH:34][n:35]1[c:36]2[cH:37][cH:38][cH:39][cH:40][c:41]2[n:42][n:43]1.[P-:44]([F:45])([F:46])([F:47])([F:48])([F:49])[F:50]>>[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][CH2:32][CH3:33])[cH:24][c:25]([C:26](=[O:27])[NH:77][CH:78]5[CH2:79][CH2:80][N:81]([CH2:84][CH3:85])[CH2:82][CH2:83]5)[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

8

Reactant 7

HCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 37349901-Ethylpiperidin-4-amineHCID 580151044-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-ethoxy-benzoic acidHCID 178484288HCID 178484288, compound

Product 1

HCID 580150364-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-ethoxy-N-(1-ethyl-piperidin-4-yl)-benzamide

Sources & evidence

ORD record
ord-5b510d7ccdfc44468fb31e6eb35ef7c1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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