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Afatinib
CAS: 850140-72-6 | C24H25ClFN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
850140-72-6
Molecular Formula:
C24H25ClFN5O3
Molecular Mass:
485.95 g/mol
Names and Synonyms:
Afatinib
2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-
(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
Afatinib
BIBW 2992
Tovok
Gilotrif
Giotrif
Identifiers:
SMILES:
CN(C)C/C=C/C(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
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
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 | 485.95 g/mol | CAS Common Chemistry |
| 485.94700000000023 g/mol | RDKit | |
| 485.16299556 g/mol | RDKit | |
| 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 |
| LogP | 5.039400000000004 | RDKit |
| Molar Refractivity | 131.50049999999996 | RDKit |
