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Molecule
Osimertinib
CAS: 1421373-65-0 · C28H33N7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1421373-65-0
- Molecular Formula
- C28H33N7O2
- Molecular Mass
- 499.62 g/mol
Identifiers
CAS Registry Number
1421373-65-0
SMILES
C=CC(O)=Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChI Key
DUYJMQONPNNFPI-UHFFFAOYSA-N
InChI
InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
Names and Synonyms
- Osimertinib Common Name
- 2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]- Synonym
- N-[2-[[2-(Dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-2-propenamide Synonym
- AZD 9291 Synonym
- Osimertinib Synonym
- Tagrisso Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.62 g/mol | CAS Common Chemistry |
| 499.6190000000003 g/mol | RDKit | |
| 499.619 g/mol | RDKit | |
| 500.627 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=C)NC1=CC(NC=2N=CC=C(N2)C3=CN(C=4C=CC=CC34)C)=C(OC)C=C1N(C)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=DUYJMQONPNNFPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Osimertinib | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 91.04 Ų | RDKit |
| 96.59 Ų | chempirical lib | |
| LogP | 5.159300000000004 | RDKit |
| 5.1593 | RDKit | |
| Molar Refractivity | 151.96649999999974 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 499.2695732960001 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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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 = 499.62 g/mol. Edit any field — others recompute live.
