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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
Names and Synonyms:
Neratinib
2-Butenamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)-
(2E)-N-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
HKI 272
(E)-N-[4-[3-Chloro-4-[(2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
Neratinib
(E)-N-[4-[[3-Chloro-4-((pyridin-2-yl)methoxy)phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)-2-butenamide
Identifiers:
SMILES:
CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N=C(O)/C=C/CN(C)C
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+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 557.05 g/mol | CAS Common Chemistry |
| 557.054 g/mol | RDKit | |
| 556.1989664680001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 156.84449999999973 | RDKit |
