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molecular formula C28H23ClF3N7O B1258797 Nilotinib hydrochloride CAS No. 923288-95-3

Nilotinib hydrochloride

Cat. No. B1258797
M. Wt: 566.0 g/mol
InChI Key: VTGGYCCJUPYZSX-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US08829015B2

Procedure details

36.0 g 4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide hydrochloride is dissolved in a solvent mixture of 576 mL of methanol and 44.61 mL of water at 52° C. The solution is heated up to 64-66° C. in 15 minutes and kept for 5 minutes at 66° C. Then the solution is cooled down at 42° C. in minutes and the solution is seeded. The suspension is kept for 2.5 hours at 42° C., cooled down within 7 hours at 20° C., and maintained at this temperature for 11 hours. The methanol solvate form SC of the hydrochloride salt of 4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide is obtained.
Quantity
576 mL
Type
solvent
Reaction Step One
Name
Quantity
44.61 mL
Type
solvent
Reaction Step One

Identifiers

REACTION_CXSMILES
Cl.[CH3:2][C:3]1[CH:27]=[CH:26][C:6]([C:7]([NH:9][C:10]2[CH:15]=[C:14]([C:16]([F:19])([F:18])[F:17])[CH:13]=[C:12]([N:20]3[CH:24]=[C:23]([CH3:25])[N:22]=[CH:21]3)[CH:11]=2)=[O:8])=[CH:5][C:4]=1[NH:28][C:29]1[N:34]=[C:33]([C:35]2[CH:36]=[N:37][CH:38]=[CH:39][CH:40]=2)[CH:32]=[CH:31][N:30]=1>CO.O>[CH3:2][C:3]1[CH:27]=[CH:26][C:6]([C:7]([NH:9][C:10]2[CH:15]=[C:14]([C:16]([F:17])([F:18])[F:19])[CH:13]=[C:12]([N:20]3[CH:24]=[C:23]([CH3:25])[N:22]=[CH:21]3)[CH:11]=2)=[O:8])=[CH:5][C:4]=1[NH:28][C:29]1[N:34]=[C:33]([C:35]2[CH:36]=[N:37][CH:38]=[CH:39][CH:40]=2)[CH:32]=[CH:31][N:30]=1 |f:0.1|

Inputs

Step One
Name
Quantity
36 g
Type
reactant
Smiles
Cl.CC1=C(C=C(C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N2C=NC(=C2)C)C=C1)NC1=NC=CC(=N1)C=1C=NC=CC1
Name
Quantity
576 mL
Type
solvent
Smiles
CO
Name
Quantity
44.61 mL
Type
solvent
Smiles
O
Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
CO

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
65 (± 1) °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

TEMPERATURE
Type
TEMPERATURE
Details
Then the solution is cooled down at 42° C. in minutes
WAIT
Type
WAIT
Details
The suspension is kept for 2.5 hours at 42° C.
Duration
2.5 h
TEMPERATURE
Type
TEMPERATURE
Details
cooled down within 7 hours at 20° C.
Duration
7 h
TEMPERATURE
Type
TEMPERATURE
Details
maintained at this temperature for 11 hours
Duration
11 h

Outcomes

Product
Details
Reaction Time
5 min
Name
Type
product
Smiles
Name
Type
product
Smiles
CC1=C(C=C(C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N2C=NC(=C2)C)C=C1)NC1=NC=CC(=N1)C=1C=NC=CC1

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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