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Pelitinib
CAS: 257933-82-7 | C24H23ClFN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
257933-82-7
Molecular Formula:
C24H23ClFN5O2
Molecular Mass:
467.93 g/mol
Names and Synonyms:
Pelitinib
2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)-
(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
EKB 569
WAY-EKB 569
Pelitinib
Identifiers:
SMILES:
CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)/C=C/CN(C)C
InChI:
InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/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 | 467.93 g/mol | CAS Common Chemistry |
| 467.9320000000002 g/mol | RDKit | |
| 467.15243087600004 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C2C=C(OCC)C(=CC2=C1NC3=CC=C(F)C(Cl)=C3)NC(=O)C=CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=WVUNYSQLFKLYNI-AATRIKPKSA-N | CAS Common Chemistry |
| Name | Pelitinib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 97.0 Ų | RDKit |
| LogP | 5.168980000000006 | RDKit |
| Molar Refractivity | 128.23350000000005 | RDKit |
