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Imatinib Impurity E

CAT: 0013-GTR19222090-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222090-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Imatinib Impurity E is a specified impurity in Imatinib, a multi-tyrosine kinase inhibitor used in research. Imatinib is studied in vitro and in vivo for its role in oncology and virology, including investigations into its activity against certain coronaviruses.
CAS Number
1365802-18-1
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
N (C=1N=C (C=CN1) C=2C=CC=NC2) C3=CC (NC (=O) C4=CC=C (CN5CCN (CC6=CC=C (C (NC7=CC (NC=8N=C (C=CN8) C=9C=CC=NC9) =C (C) C=C7) =O) C=C6) CC5) C=C4) =CC=C3C
Molecular Formula
C52H48N12O2
Molecular Weight
873.02
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Des(methylpiperazinyl-N-methyl) Imatinib Dimer Impurity
CAS Number1365802-18-1
PubChem CID71315751
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]benzamide
Molecular FormulaC52H48N12O2
Molecular Weight873.0
XLogP7
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count66
Formal Charge0
Complexity1380
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CC4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)C)NC6=NC=CC(=N6)C7=CN=CC=C7)NC8=NC=CC(=N8)C9=CN=CC=C9
InChI
InChI=1S/C52H48N12O2/c1-35-7-17-43(29-47(35)61-51-55-23-19-45(59-51)41-5-3-21-53-31-41)57-49(65)39-13-9-37(10-14-39)33-63-25-27-64(28-26-63)34-38-11-15-40(16-12-38)50(66)58-44-18-8-36(2)48(30-44)62-52-56-24-20-46(60-52)42-6-4-22-54-32-42/h3-24,29-32H,25-28,33-34H2,1-2H3,(H,57,65)(H,58,66)(H,55,59,61)(H,56,60,62)
InChIKey
DZHKYOWYCVBDPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Des(methylpiperazinyl-N-methyl) Imatinib Dimer Impurity
CAS: 1365802-18-1
CID: 71315751
Formula: C52H48N12O2
MW: 873.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight873.0
XLogP37
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass872.40231882
Monoisotopic Mass872.40231882
Topological Polar Surface Area166 Ų
Heavy Atom Count66
Formal Charge0
Complexity1380
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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