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Nilotinib

CAT: 0931-T1524-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T1524-03Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
641571-10-0
Target
Autophagy, Bcr-Abl
Related Pathways
Cytoskeletal Signaling, Tyrosine Kinase/Adaptors, Angiogenesis, Autophagy
Purity
>99.99%
Bioactivity
Nilotinib (AMN107) is a Bcr-Abl tyrosine kinase inhibitor with oral activity. Nilotinib has antitumor activity and may be used for the treatment of Imatinib-resistant chronic myelogenous leukemia (CML) .
Smiles
C(F)(F)(F)C=1C=C(C=C(NC(=O)C2=CC(NC=3N=C(C=CN3)C=4C=CC=NC4)=C(C)C=C2)C1)N5C=NC(C)=C5
Molecular Formula
C28H22F3N7O
Molecular Weight
529.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nilotinib

Nilotinib is a secondary carboxamide, a member of imidazoles, a member of pyridines, a member of pyrimidines, a secondary amino compound and a member of (trifluoromethyl)benzenes. It has a role as an anticoronaviral agent, an antineoplastic agent and a tyrosine kinase inhibitor.

CAS Number641571-10-0
PubChem CID644241
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
Molecular FormulaC28H22F3N7O
Molecular Weight529.5
XLogP4.9
Topological Polar Surface Area97.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count39
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
InChI
InChI=1S/C28H22F3N7O/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)
InChIKey
HHZIURLSWUIHRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nilotinib
CAS: 641571-10-0
CID: 644241
Formula: C28H22F3N7O
MW: 529.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.5
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass529.18379284
Monoisotopic Mass529.18379284
Topological Polar Surface Area97.6 Ų
Heavy Atom Count39
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 Count1
Compound Is CanonicalizedYes

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