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Molecule
Lapatinib
CAS: 231277-92-2 · C29H26ClFN4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 231277-92-2
- Molecular Formula
- C29H26ClFN4O4S
- Molecular Mass
- 581.07 g/mol
Identifiers
CAS Registry Number
231277-92-2
SMILES
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChI Key
BCFGMOOMADDAQU-UHFFFAOYSA-N
InChI
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
Names and Synonyms
- Lapatinib Common Name
- 4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]- Synonym
- N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-4-quinazolinamine Synonym
- GW 572016 Synonym
- Lapatinib Synonym
- 4-[[3-Chloro-4-(3-fluorobenzyloxy)phenyl]amino]-6-[5-[[(2-methanesulfonylethyl)amino]methyl]furan-2-yl]quinazoline Synonym
- GSK 572016 Synonym
- N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furyl]-4-quinazolinamine Synonym
- GW 572016X Synonym
- N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-[5-[[[2-(methanesulfonyl)ethyl]amino]methyl]-2-furyl]-4-quinazolinamine Synonym
- Tyverb Synonym
- N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine Synonym
- N-[4-(3-Fluorobenzyloxy)-3-chlorophenyl]-6-[5-[[2-(methylsulfonyl)ethylamino]methyl]furan-2-yl]quinazolin-4-amine Synonym
- GD 2016 Synonym
- Tycerb Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 581.07 g/mol | CAS Common Chemistry |
| 581.0690000000002 g/mol | RDKit | |
| 581.069 g/mol | RDKit | |
| 581.059 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C)CCNCC=1OC(=CC1)C=2C=CC3=NC=NC(NC4=CC=C(OCC=5C=CC=C(F)C5)C(Cl)=C4)=C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | CAS Common Chemistry |
| InChI Key | InChIKey=BCFGMOOMADDAQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lapatinib | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 106.35000000000001 Ų | RDKit |
| 106.35 Ų | RDKit | |
| LogP | 6.139100000000005 | RDKit |
| 6.1391 | RDKit | |
| Molar Refractivity | 154.12419999999975 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1724 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 580.1347322120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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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 = 581.07 g/mol. Edit any field — others recompute live.
