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Nilotinib monohydrochloride monohydrate

CAT: 0127-BUP14941-01Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
923288-90-8
Synonyms
AMN107 (monohydrochloride monohydrate), Nilotinib (monohydrochloride monohydrate)
Purity
=98%
Smiles
O.Cl.Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F

Chemical Information

Nilotinib Hydrochloride Monohydrate

Nilotinib Hydrochloride Monohydrate is the monohydrate monohydrochloride form of nilotinib, an orally bioavailable aminopyrimidine-derivative Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity. Designed to overcome imatinib resistance resulting from Bcr-Abl kinase mutations, upon administration, nilotinib binds to and stabilizes the inactive conformation of the kinase domain of the Abl portion of the Bcr-Abl fusion protein, resulting in the inhibition of the constitutive kinase activity of Bcr-Abl protein. This inhibits the Bcr-Abl-mediated proliferation of Philadelphia chromosome-positive (Ph+) chronic myeloid leukemia (CML) cells. Nilotinib also inhibits the receptor tyrosine kinases platelet-derived growth factor receptor (PDGF-R; PDGFR), mast/stem cell growth factor receptor Kit (c-Kit), and, to a lesser extent, colony-stimulating factor 1 receptor (CSF-1R; CSF1R), and discoidin domain-containing receptor 1 (DDR1).

CAS Number923288-90-8
PubChem CID16757572
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride
Molecular FormulaC28H25ClF3N7O2
Molecular Weight584.0
Topological Polar Surface Area98.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity817
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.O.Cl
InChI
InChI=1S/C28H22F3N7O.ClH.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H;1H2
InChIKey
YCBPQSYLYYBPDW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nilotinib Hydrochloride Monohydrate
CAS: 923288-90-8
CID: 16757572
Formula: C28H25ClF3N7O2
MW: 584.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass583.1710352
Monoisotopic Mass583.1710352
Topological Polar Surface Area98.6 Ų
Heavy Atom Count41
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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