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Molecule
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
Identifiers
CAS Registry Number
183321-74-6
SMILES
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChI Key
AAKJLRGGTJKAMG-UHFFFAOYSA-N
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)
Names and Synonyms
- Erlotinib Common Name
- 4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)- Synonym
- N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine Synonym
- OSI 744 Synonym
- Erlotinib Synonym
- NSC 718781 Synonym
- R 1415 Synonym
- 4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Erlotinib | CAS Common Chemistry |
| Molecular Mass | 393.44 g/mol | CAS Common Chemistry |
| 393.4430000000002 g/mol | RDKit | |
| 393.443 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 |
| 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 |
| 74.73 Ų | RDKit | |
| 73.67 Ų | chempirical lib | |
| LogP | 3.405100000000002 | RDKit |
| 3.4051 | RDKit | |
| Molar Refractivity | 111.93970000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 393.16885621599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
80
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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.
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MW = 393.44 g/mol. Edit any field — others recompute live.
