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Imatinib base

CAT: 0926-FM10813-03Size: 0.1 KgDry Ice: NoHazardous: No
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CAT#:0926-FM10813-03Size:0.1 Kg
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CAS Number
152459-95-5
Synonyms
4-[ (4-Methylpiperazin-1-yl) methyl]-N-[4-methyl-3-[ (4-pyridin-3-ylpyrimidin-2-yl) amino]phenyl]benzamide
MDL Number
MFCD05662257
Smiles
CN1CCN (Cc2ccc (cc2) C (=O) Nc3ccc (C) c (Nc4nccc (n4) c5cccnc5) c3) CC1
Molecular Formula
C29H31N7O
Molecular Weight
493.6 g/mol
Controlled
No

Chemical Information

Imatinib

Imatinib is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N3-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and an apoptosis inducer. It is a member of benzamides, a member of pyridines, an aromatic amine, a member of pyrimidines and a N-methylpiperazine. It is functionally related to a benzamide.

CAS Number152459-95-5
PubChem CID5291
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
Molecular FormulaC29H31N7O
Molecular Weight493.6
XLogP3.5
Topological Polar Surface Area86.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity706
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKey
KTUFNOKKBVMGRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Imatinib
CAS: 152459-95-5
CID: 5291
Formula: C29H31N7O
MW: 493.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass493.25900864
Monoisotopic Mass493.25900864
Topological Polar Surface Area86.3 Ų
Heavy Atom Count37
Formal Charge0
Complexity706
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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