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Erlotinib
CAS: 183321-74-6 | C22H23N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
183321-74-6
Molecular Formula:
C22H23N3O4
Molecular Mass:
393.44 g/mol
Names and Synonyms:
Erlotinib
4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-
N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine
OSI 744
Erlotinib
NSC 718781
R 1415
4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline
Identifiers:
SMILES:
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChI:
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
Key Properties
Melting Point
159-160 °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 | 393.44 g/mol | CAS Common Chemistry |
| 393.4430000000002 g/mol | RDKit | |
| 393.16885621599994 g/mol | RDKit | |
| Canonical SMILES | C#CC1=CC=CC(=C1)NC=2N=CN=C3C=C(OCCOC)C(OCCOC)=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=AAKJLRGGTJKAMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | Erlotinib | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.73000000000002 Ų | RDKit |
| LogP | 3.405100000000002 | RDKit |
| Molar Refractivity | 111.93970000000004 | RDKit |
