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Nilotinib-d6

CAT: 1596-AR-N01535-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N01535-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1268356-17-7
Synonyms
4-methyl-N- (3- (4-methyl-1H-imidazol-1-yl) -5- (trifluoromethyl) phenyl) -3- ((4- (pyridin-3-yl) pyrimidin-2-yl) amino) benzamide-D6;4-Methyl-N-[3- (4-methyl-1H-imidazol-1-yl) -5- (trifluoromethyl) phenyl]-3-[[4- (3-pyridinyl) -2-pyrimidinyl]amino]benzamide-d6; AMN 107-d6; Tasigna-d6; Nilotinib-d6
Molecular Formula
C28H16F3N7OD6
Molecular Weight
535.57
API Name
Nilotinib

Chemical Information

Nilotinib-d6
CAS Number1268356-17-7
PubChem CID131667930
IUPAC Name2,3,6-trideuterio-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
Molecular FormulaC28H22F3N7O
Molecular Weight535.6
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
[2H]C1=C(C(=C(C(=C1C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)[2H])NC4=NC=CC(=N4)C5=CN=CC=C5)C([2H])([2H])[2H])[2H]
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)/i1D3,5D,6D,10D
InChIKey
HHZIURLSWUIHRB-AGINCAKFSA-N
Chemical Structure
2D Structure
2D structure of Nilotinib-d6
CAS: 1268356-17-7
CID: 131667930
Formula: C28H22F3N7O
MW: 535.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.6
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass535.22145331
Monoisotopic Mass535.22145331
Topological Polar Surface Area97.6 Ų
Heavy Atom Count39
Formal Charge0
Complexity817
Isotope Atom Count6
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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