Water → 4-(9-cyclopentyl-5-propyl-7,7-difluoro-6-oxo-6,7,8,9-tetra-hydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(3-dimethylamino-propyl)-3-methoxy-benzamide

HRID 1572430Notes

Reaction equation

HRID 1572430 reaction equation
[CH3:42][N:43]([C:44]([N:45]([CH3:46])[CH3:47])=[N+:48]1[c:49]2[cH:50][cH:51][cH:52][cH:53][c:54]2[N+:55]([O-:56])=[N:57]1)[CH3:58].[CH3:68][N:69]([CH2:70][CH2:71][CH2:72][NH2:73])[CH3:74].[CH3:75][CH2:76][O:77][C:78](=[O:79])[CH3:80].[CH3:82][N:83]([CH3:84])[CH:85]=[O:86].[CH:1]1([N:6]2[c:7]3[c:8]([cH:19][n:20][c:21]([NH:23][c:24]4[c:25]([O:33][CH3:34])[cH:26][c:27]([C:28](=[O:29])[OH:30])[cH:31][cH:32]4)[n:22]3)[N:9]([CH2:16][CH2:17][CH3:18])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:59]([N:60]([CH:61]([CH3:62])[CH3:63])[CH2:64][CH3:65])([CH3:66])[CH3:67].[OH2:81].[P-:35]([F:36])([F:37])([F:38])([F:39])([F:40])[F:41]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:19][n:20][c:21]([NH:23][c:24]4[c:25]([O:33][CH3:34])[cH:26][c:27]([C:28](=[O:30])[NH:73][CH2:72][CH2:71][CH2:70][N:69]([CH3:68])[CH3:74])[cH:31][cH:32]4)[n:22]3)[N:9]([CH2:16][CH2:17][CH3:18])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

9

Reactant 8

HCID 962WaterHCID 6228DimethylformamideHCID 7993N,N-Dimethyl-1,3-propanediamineHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 580150924-(9-cyclopentyl-5-propyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acidHCID 178484288HCID 178484288, compound

Product 1

HCID 580150644-(9-cyclopentyl-5-propyl-7,7-difluoro-6-oxo-6,7,8,9-tetra-hydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(3-dimethylamino-propyl)-3-methoxy-benzamide

Sources & evidence

ORD record
ord-25c5aa8bcf4b468f85c9f0db2969c0b7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…