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

HRID 1205480Notes

Reaction equation

HRID 1205480 reaction equation
[CH3:40][N:41]([C:42]([N:43]([CH3:44])[CH3:45])=[N+:46]1[c:47]2[c:48]([n:49][cH:50][cH:51][cH:52]2)[N+:53]([O-:54])=[N:55]1)[CH3:56].[CH3:66][NH2:67].[CH3:73][CH2:74][O:75][C:76](=[O:77])[CH3:78].[CH3:80][N:81]([CH3:82])[CH:83]=[O:84].[CH:1]1([N:6]2[c:7]3[c:8]([cH:19][n:20][c:21]([NH:23][c:24]4[cH:25][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:57]([N:58]([CH:59]([CH3:60])[CH3:61])[CH2:62][CH3:63])([CH3:64])[CH3:65].[O:68]1[CH2:69][CH2:70][CH2:71][CH2:72]1.[OH2:79].[P-:33]([F:34])([F:35])([F:36])([F:37])([F:38])[F:39]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:19][n:20][c:21]([NH:23][c:24]4[cH:25][cH:26][c:27]([C:28](=[O:30])[NH:41][CH3:40])[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

10

Reactant 9

HCID 962WaterHCID 6228DimethylformamideHCID 6329MethylamineHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 580151554-(9-cyclopentyl-7,7-difluoro-6-oxo-5-propyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 580150944-(9-cyclopentyl-7,7-difluoro-6-oxo-5-propyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-methyl-benzamide

Sources & evidence

ORD record
ord-2917f7b7dc414f98b0b4d3773eb866f8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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