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Nilotinib Regio Isomer

CAT: 0572-TRC-N465320-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N465320-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
641571-15-5
Synonyms
4-methyl-N-[3-(5-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-; 4-Methyl-N-[3-(5-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide; 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-N-[5-(5-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide; 4-Methyl-N-[3-(5-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzamide; Nilotinib isomer
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cncc5C
Molecular Formula
C28 H22 F3 N7 O
Molecular Weight
529.52
InChI
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-34-9-7-24(36-27)20-4-3-8-32-15-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-16-33-14-18(38)2/h3-16H,1-2H3,(H,35,39)(H,34,36,37)
Additionnal Information
IUPAC name: 4-methyl-N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Nilotinib Regio Isomer
CAS Number641571-15-5
PubChem CID11180078
IUPAC Name4-methyl-N-[3-(5-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=NC=C3C)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-34-9-7-24(36-27)20-4-3-8-32-15-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-16-33-14-18(38)2/h3-16H,1-2H3,(H,35,39)(H,34,36,37)
InChIKey
LVVDYLLEWIHKDY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nilotinib Regio Isomer
CAS: 641571-15-5
CID: 11180078
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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