Back to Search
Molecule
Neratinib
CAS: 698387-09-6 · C30H29ClN6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 698387-09-6
- Molecular Formula
- C30H29ClN6O3
- Molecular Mass
- 557.05 g/mol
Identifiers
CAS Registry Number
698387-09-6
SMILES
CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N=C(O)/C=C/CN(C)C
InChI Key
JWNPDZNEKVCWMY-VQHVLOKHSA-N
InChI
InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
Names and Synonyms
- Neratinib Common Name
- 2-Butenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)- Synonym
- (2E)-N-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide Synonym
- HKI 272 Synonym
- (E)-N-[4-[3-Chloro-4-[(2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide Synonym
- Neratinib Synonym
- (E)-N-[4-[[3-Chloro-4-((pyridin-2-yl)methoxy)phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)-2-butenamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 557.05 g/mol | CAS Common Chemistry |
| 557.054 g/mol | RDKit | |
| 557.051 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CN=C2C=C(OCC)C(=CC2=C1NC3=CC=C(OCC4=NC=CC=C4)C(Cl)=C3)NC(=O)C=CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=JWNPDZNEKVCWMY-VQHVLOKHSA-N | CAS Common Chemistry |
| Name | Neratinib | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 119.12 Ų | RDKit |
| LogP | 6.003880000000006 | RDKit |
| 6.0039 | RDKit | |
| Molar Refractivity | 156.84449999999973 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 556.1989664680001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 557.05 g/mol. Edit any field — others recompute live.
