Synthesis routes of Nilotinib hydrochloride

Nilotinib hydrochloride

Número de catálogo B1258797

: 923288-95-3

Peso molecular: 566.0 g/mol

Clave InChI: VTGGYCCJUPYZSX-UHFFFAOYSA-N

Atención: Solo para uso de investigación. No para uso humano o veterinario.

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Patent

US08937082B2

Procedure details

Nilotinib base form A (0.2 g, 0.38 mmol) was added to a 25 mL vial and the open vial was placed in a plastic sealed flask which contained 10 ml of HCl (12.04% in abs. ethanol) and this assembly was maintained at room temperature for 120 hours. The resulting solid was dried in a vacuum oven at 90° C. overnight to yield form T29.

Name

Nilotinib

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

HCl

Quantity

10 mL

Type

reactant

Reaction Step Two

Name

Nilotinib Hydrochloride

Identifiers

REACTION_CXSMILES

[CH3:1][C:2]1[CH:3]=[CH:4][C:5]([C:21]([NH:23][C:24]2[CH:25]=[C:26]([C:36]([F:39])([F:38])[F:37])[CH:27]=[C:28]([N:30]3[CH:34]=[N:33][C:32]([CH3:35])=[CH:31]3)[CH:29]=2)=[O:22])=[CH:6][C:7]=1[NH:8][C:9]1[N:10]=[CH:11][CH:12]=[C:13]([C:15]2[CH:16]=[CH:17][CH:18]=[N:19][CH:20]=2)[N:14]=1.[ClH:40]>>[CH3:1][C:2]1[CH:3]=[CH:4][C:5]([C:21]([NH:23][C:24]2[CH:29]=[C:28]([N:30]3[CH:34]=[N:33][C:32]([CH3:35])=[CH:31]3)[CH:27]=[C:26]([C:36]([F:37])([F:39])[F:38])[CH:25]=2)=[O:22])=[CH:6][C:7]=1[NH:8][C:9]1[N:14]=[C:13]([C:15]2[CH:16]=[CH:17][CH:18]=[N:19][CH:20]=2)[CH:12]=[CH:11][N:10]=1.[ClH:40] |f:2.3|

Inputs

Step One

Name	Nilotinib
Quantity	0 (± 1) mol
Type	reactant
Smiles	CC=1C=CC(=CC1NC=2N=CC=C(N2)C=3C=CC=NC3)C(=O)NC=4C=C(C=C(C4)N5C=C(N=C5)C)C(F)(F)F

Step Two

Name	HCl
Quantity	10 mL
Type	reactant
Smiles	Cl

Conditions

Temperature

Control Type

AMBIENT

Other

Conditions are dynamic	1
Details	See reaction.notes.procedure_details.

Workups

CUSTOM

Type	CUSTOM
Details	the open vial was placed in a plastic sealed flask

CUSTOM

Type	CUSTOM
Details	The resulting solid was dried in a vacuum oven at 90° C. overnight
Duration	8 (± 8) h

CUSTOM

Type	CUSTOM
Details	to yield form T29

Outcomes

Product

Name	Nilotinib Hydrochloride
Type
Smiles	CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5.Cl

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.