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Molecule
2-Propenamide, N-[2-[[2-(Dimethylamino)Ethyl]Methylamino]-4-Methoxy-5-[[4-(1-Methyl-1H-Indol-3-Yl)-2-Pyrimidinyl]Amino]Phenyl]-, Methanesulfonate (1:1)
CAS: 1421373-66-1 · C29H37N7O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1421373-66-1
- Molecular Formula
- C29H37N7O5S
- Molecular Mass
- 595.73 g/mol
Identifiers
CAS Registry Number
1421373-66-1
SMILES
C=CC(O)=Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O
InChI Key
FUKSNUHSJBTCFJ-UHFFFAOYSA-N
InChI
InChI=1S/C28H33N7O2.CH4O3S/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;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)
Names and Synonyms
- 2-Propenamide, N-[2-[[2-(Dimethylamino)Ethyl]Methylamino]-4-Methoxy-5-[[4-(1-Methyl-1H-Indol-3-Yl)-2-Pyrimidinyl]Amino]Phenyl]-, Methanesulfonate (1:1) Systematic Name
- 2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-, methanesulfonate (1:1) Synonym
- Osimertinib mesylate Synonym
- AZD 9291 mesylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 595.73 g/mol | CAS Common Chemistry |
| 595.7260000000005 g/mol | RDKit | |
| 595.726 g/mol | RDKit | |
| 596.727 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.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H33N7O2.CH4O3S/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;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=FUKSNUHSJBTCFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propenamide, N-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-, methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 145.41 Ų | RDKit |
| LogP | 4.663300000000003 | RDKit |
| 4.6633 | RDKit | |
| Molar Refractivity | 169.4390999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2759 | RDKit |
| Exact Mass | 595.2576882840002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 595.73 g/mol. Edit any field — others recompute live.
