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Gefitinib
CAS: 184475-35-2 | C22H24ClFN4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
184475-35-2
Molecular Formula:
C22H24ClFN4O3
Molecular Mass:
446.91 g/mol
Names and Synonyms:
Gefitinib
4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine
ZD 1839
Iressa
Gefitinib
4-(3′-Chloro-4′-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline
(3-Chloro-4-fluorophenyl)[7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl]amine
4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline
ZD1839
Gefonib
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine
Identifiers:
SMILES:
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChI:
InChI=1S/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)
Key Properties
Melting Point
194-198 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.91 g/mol | CAS Common Chemistry |
| 446.9100000000004 g/mol | RDKit | |
| 446.15209652799996 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1Cl)NC=2N=CN=C3C=C(OC)C(OCCCN4CCOCC4)=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=XGALLCVXEZPNRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-198 °C | CAS Common Chemistry |
| Name | Gefitinib | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.74000000000001 Ų | RDKit |
| LogP | 4.275600000000003 | RDKit |
| Molar Refractivity | 118.15370000000003 | RDKit |
