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Molecule
Afatinib
CAS: 850140-72-6 · C24H25ClFN5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850140-72-6
- Molecular Formula
- C24H25ClFN5O3
- Molecular Mass
- 485.95 g/mol
Identifiers
CAS Registry Number
850140-72-6
SMILES
CN(C)C/C=C/C(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChI Key
ULXXDDBFHOBEHA-CWDCEQMOSA-N
InChI
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
Names and Synonyms
- Afatinib Common Name
- 2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)- Synonym
- (2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide Synonym
- Afatinib Synonym
- BIBW 2992 Synonym
- Tovok Synonym
- Gilotrif Synonym
- Giotrif Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 485.95 g/mol | CAS Common Chemistry |
| 485.94700000000023 g/mol | RDKit | |
| 485.947 g/mol | RDKit | |
| 485.944 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=CCN(C)C)NC1=CC=2C(=NC=NC2NC3=CC=C(F)C(Cl)=C3)C=C1OC4COCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ULXXDDBFHOBEHA-CWDCEQMOSA-N | CAS Common Chemistry |
| Name | Afatinib | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.10000000000001 Ų | RDKit |
| 92.1 Ų | RDKit | |
| 90.81 Ų | chempirical lib | |
| LogP | 5.039400000000004 | RDKit |
| 5.0394 | RDKit | |
| Molar Refractivity | 131.50049999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 485.16299556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 485.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H25ClFN5O3.
