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Molecule
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
Identifiers
CAS Registry Number
184475-35-2
SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChI Key
XGALLCVXEZPNRQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Gefitinib Common Name
- 4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]- Synonym
- N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine Synonym
- ZD 1839 Synonym
- Iressa Synonym
- Gefitinib Synonym
- 4-(3′-Chloro-4′-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline Synonym
- (3-Chloro-4-fluorophenyl)[7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl]amine Synonym
- 4-(3-Chloro-4-fluorophenylamino)-7-methoxy-6-[3-(4-morpholinyl)propoxy]quinazoline Synonym
- ZD1839 Synonym
- Gefonib Synonym
- N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.91 g/mol | CAS Common Chemistry |
| 446.9100000000004 g/mol | RDKit | |
| 446.907 g/mol | chempirical lib | |
| 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 |
| 68.74 Ų | RDKit | |
| 67.45 Ų | chempirical lib | |
| LogP | 4.275600000000003 | RDKit |
| 4.2756 | RDKit | |
| Molar Refractivity | 118.15370000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 446.15209652799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 446.91 g/mol. Edit any field — others recompute live.
