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N-Nitroso Imatinib Impurity 104

CAT: 1299-RM-I132104-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I132104-01Size:10 mg
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CAS Number
2816369-80-7
Synonyms
N- (4-methyl-3- ((4- (pyridin-3-yl) pyrimidin-2-yl) amino) phenyl) -4- ((4-nitrosopiperazin-1-yl) methyl) benzamide
Molecular Formula
C28H28N8O2
Molecular Weight
508.59
Target Alternative Name
Imatinib

Chemical Information

N-Desmethyl N-Nitroso Imatinib
CAS Number2816369-80-7
PubChem CID169444186
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-nitrosopiperazin-1-yl)methyl]benzamide
Molecular FormulaC28H28N8O2
Molecular Weight508.6
XLogP3.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity755
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)N=O)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C28H28N8O2/c1-20-4-9-24(17-26(20)33-28-30-12-10-25(32-28)23-3-2-11-29-18-23)31-27(37)22-7-5-21(6-8-22)19-35-13-15-36(34-38)16-14-35/h2-12,17-18H,13-16,19H2,1H3,(H,31,37)(H,30,32,33)
InChIKey
VLMTWVXKQVBYLS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl N-Nitroso Imatinib
CAS: 2816369-80-7
CID: 169444186
Formula: C28H28N8O2
MW: 508.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass508.23352217
Monoisotopic Mass508.23352217
Topological Polar Surface Area116 Ų
Heavy Atom Count38
Formal Charge0
Complexity755
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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