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

HRID 1225302Notes

Reaction equation

HRID 1225302 reaction equation
[CH3:39][N:40]([C:41]([N:42]([CH3:43])[CH3:44])=[N+:45]1[c:46]2[c:47]([n:48][cH:49][cH:50][cH:51]2)[N+:52]([O-:53])=[N:54]1)[CH3:55].[CH3:65][NH2:66].[CH3:72][CH2:73][O:74][C:75](=[O:76])[CH3:77].[CH3:79][N:80]([CH3:81])[CH:82]=[O:83].[CH:1]1([N:6]2[c:7]3[c:8]([cH:16][n:17][c:18]([NH:20][c:21]4[c:22]([O:30][CH3:31])[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29]4)[n:19]3)[NH:9][C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:56]([N:57]([CH:58]([CH3:59])[CH3:60])[CH2:61][CH3:62])([CH3:63])[CH3:64].[O:67]1[CH2:68][CH2:69][CH2:70][CH2:71]1.[OH2:78].[P-:32]([F:33])([F:34])([F:35])([F:36])([F:37])[F:38]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:16][n:17][c:18]([NH:20][c:21]4[c:22]([O:30][CH3:31])[cH:23][c:24]([C:25](=[O:27])[NH:40][CH3:39])[cH:28][cH:29]4)[n:19]3)[NH:9][C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

10

Reactant 9

HCID 962WaterHCID 6228DimethylformamideHCID 6329MethylamineHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 58015121HCID 58015121, compoundHCID 178484291HCID 178484291, compound

Product 1

HCID 580150434-(9-cyclopentyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-methyl-benzamide

Sources & evidence

ORD record
ord-b3e5de3ec042487f8ccbaa185943e2d7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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