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Dacomitinib
CAS: 1110813-31-4 | C24H25ClFN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1110813-31-4
Molecular Formula:
C24H25ClFN5O2
Molecular Mass:
469.95 g/mol
Names and Synonyms:
Dacomitinib
2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-, (2E)-
(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide
Dacomitinib
PF 00299804
PF 299804
PF 299
Identifiers:
SMILES:
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)/C=C/CN1CCCCC1
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+
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 | 469.95 g/mol | CAS Common Chemistry |
| 469.9480000000004 g/mol | RDKit | |
| 469.16808094000004 g/mol | RDKit | |
| 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 |
| LogP | 5.804600000000005 | RDKit |
| Molar Refractivity | 129.93750000000003 | RDKit |
