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Nilotinib Metabolite 4

CAT: 0572-TRC-N465340-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N465340-25MGSize:25 mg
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CAS Number
1807608-52-1
Synonyms
Nilotinib Metabolite 4; Benzamide, 4-(hydroxymethyl)-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-; 4-(Hydroxymethyl)-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benza
Hazard Statement
No Data Available
Smiles
Cc1cn(cn1)c2cc(NC(=O)c3ccc(CO)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
Molecular Formula
C28 H22 F3 N7 O2
Molecular Weight
545.515
InChI
InChI=1S/C28H22F3N7O2/c1-17-14-38(16-34-17)23-11-21(28(29,30)31)10-22(12-23)35-26(40)18-4-5-20(15-39)25(9-18)37-27-33-8-6-24(36-27)19-3-2-7-32-13-19/h2-14,16,39H,15H2,1H3,(H,35,40)(H,33,36,37)
Additionnal Information
IUPAC name: 4-(hydroxymethyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
Shipping Conditions
Room Temperature

Chemical Information

Nilotinib Metabolite 4
CAS Number1807608-52-1
PubChem CID130471916
IUPAC Name4-(hydroxymethyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
Molecular FormulaC28H22F3N7O2
Molecular Weight545.5
XLogP4.2
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity836
SMILES
CC1=CN(C=N1)C2=CC(=CC(=C2)NC(=O)C3=CC(=C(C=C3)CO)NC4=NC=CC(=N4)C5=CN=CC=C5)C(F)(F)F
InChI
InChI=1S/C28H22F3N7O2/c1-17-14-38(16-34-17)23-11-21(28(29,30)31)10-22(12-23)35-26(40)18-4-5-20(15-39)25(9-18)37-27-33-8-6-24(36-27)19-3-2-7-32-13-19/h2-14,16,39H,15H2,1H3,(H,35,40)(H,33,36,37)
InChIKey
AURUKBMJPHGMEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nilotinib Metabolite 4
CAS: 1807608-52-1
CID: 130471916
Formula: C28H22F3N7O2
MW: 545.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass545.17870746
Monoisotopic Mass545.17870746
Topological Polar Surface Area118 Ų
Heavy Atom Count40
Formal Charge0
Complexity836
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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