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Imatinib(CAS No. 152459-95-5)

Imatinib C29H31N7O (cas 152459-95-5) Molecular Structure

152459-95-5 Structure

Identification and Related Records

【Name】
Imatinib
【Iupac name】
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-
ylpyrimidin-2-yl)amino]phenyl]benzamide
【CAS Registry number】
152459-95-5
【Synonyms】
alpha-(4-Methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl amino)-p-tolu-p-toluidide
4-[(4-Methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
【Molecular Formula】
C29H31N7O (Products with the same molecular formula)
【Molecular Weight】
493.6
【Inchi】
InChI=1/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)
【Canonical 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
【MOL File】
152459-95-5.mol

Chemical and Physical Properties

【Appearance】
off white powder
【Density】
1.255g/cm3
【Boiling Point】
754.9°C at 760 mmHg
【Vapour】
6.03E-24mmHg at 25°C
【Flash Point】
410.3°C
【Computed Properties】
Molecular Weight:493.60274 [g/mol]
Molecular Formula:C29H31N7O
XLogP3-AA:3.5
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:7
Tautomer Count:6
Exact Mass:493.259009
MonoIsotopic Mass:493.259009
Topological Polar Surface Area:86.3
Heavy Atom Count:37
Formal Charge:0
Complexity:706
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Cation Count:3
Feature 3D Ring Count:5
Effective Rotor Count:9.2
Conformer Sampling RMSD:1
CID Conformer Count:284

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances that inhibit or prevent the proliferation of NEOPLASMS.
- Agents that inhibit PROTEIN KINASES.

Supplier Location

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Diamond member MOSINTER GROUP LIMITED
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