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Molecule
Dacomitinib
CAS: 1110813-31-4 · C24H25ClFN5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1110813-31-4
- Molecular Formula
- C24H25ClFN5O2
- Molecular Mass
- 469.95 g/mol
Identifiers
CAS Registry Number
1110813-31-4
SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)/C=C/CN1CCCCC1
InChI Key
LVXJQMNHJWSHET-AATRIKPKSA-N
InChI
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
Names and Synonyms
- Dacomitinib Common Name
- 2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-, (2E)- Synonym
- (2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide Synonym
- Dacomitinib Synonym
- PF 00299804 Synonym
- PF 299804 Synonym
- PF 299 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.95 g/mol | CAS Common Chemistry |
| 469.9480000000004 g/mol | RDKit | |
| 469.948 g/mol | RDKit | |
| 469.945 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=CCN1CCCCC1)NC2=CC=3C(=NC=NC3NC4=CC=C(F)C(Cl)=C4)C=C2OC | CAS Common Chemistry |
| InChI | InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=LVXJQMNHJWSHET-AATRIKPKSA-N | CAS Common Chemistry |
| Name | Dacomitinib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 82.87 Ų | RDKit |
| 81.58 Ų | chempirical lib | |
| LogP | 5.804600000000005 | RDKit |
| 5.8046 | RDKit | |
| Molar Refractivity | 129.93750000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 469.16808094000004 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 = 469.95 g/mol. Edit any field — others recompute live.
