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Gefitinib(CAS No. 184475-35-2)

Gefitinib C22H24ClFN4O3 (cas 184475-35-2) Molecular Structure

184475-35-2 Structure

Identification and Related Records

【Name】
Gefitinib
【Iupac name】
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)
quinazolin-4-amine
【CAS Registry number】
184475-35-2
【Synonyms】
N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
ZD1839
4-(3-Chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline
Irressat
Gefitinib (JAN/USAN)
4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-
ZD 1839
4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-
【Molecular Formula】
C22H24ClFN4O3 (Products with the same molecular formula)
【Molecular Weight】
446.9
【Inchi】
InChI=1/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
【Canonical SMILES】
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
【MOL File】
184475-35-2.mol

Chemical and Physical Properties

【Appearance】
Light-Yellow Crystalline Powder
【Density】
1.322g/cm3
【Melting Point】
119-120
【Boiling Point】
586.8 °C at 760 mmHg
【Vapour】
0mmHg at 25°C
【Refractive Index】
1.621
【Flash Point】
308.7 °C
【Computed Properties】
Molecular Weight:446.902363 [g/mol]
Molecular Formula:C22H24ClFN4O3
XLogP3-AA:4.1
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:8
Tautomer Count:3
Exact Mass:446.152097
MonoIsotopic Mass:446.152097
Topological Polar Surface Area:68.7
Heavy Atom Count:31
Formal Charge:0
Complexity:545
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:1
Feature 3D Cation Count:3
Feature 3D Ring Count:4
Effective Rotor Count:9.2
Conformer Sampling RMSD:1
CID Conformer Count:360

Safety and Handling

【Specification】

? Gefitinib ,?its cas register number is 184475-35-2. It also can be called?4-(3'-Chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline ; CCRIS 9011 ; Iressa ; Irressat .?Gefitinib (CAS NO.184475-35-2) is?an light-yellow crystalline Powder.

Use and Manufacturing

【Usage】

An antineoplastic

Biomedical Effects and Toxicity

【Biological Activity】
Orally active, selective inhibitor of EGFR tyrosine kinase (IC 50 = 23-79 nM). Shows minimal activity against ErbB2, KDR, c-flt, PKC, MEK and ERK-2. Blocks EGFR autophosphorylation and inhibits tumor growth in mice bearing a range of human xenografts.
【Pharmacological Action】
- Substances that inhibit or prevent the proliferation of NEOPLASMS.
- Agents that inhibit PROTEIN KINASES.

Supplier Location

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