| CAS Number | 2134096-03-8 |
| Catalog Number | AG01EO8B(AGN-PC-3H469F) |
| Chemical Name | Almonertinib HCl |
| IUPAC Name | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;hydrochloride |
| InChI | InChI=1S/C30H35N7O2.ClH/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26;/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34);1H |
| InChI Key | CUXBWKDZKQGJNN-UHFFFAOYSA-N |
| MDL Number | MFCD31807629 |
| Molecular Formula | C30H36ClN7O2 |
| Molecular Weight | 562.1055 |
| SMILES | COC1=C(C=C(NC(C=C)=O)C(N(CCN(C)C)C)=C1)NC2=NC=CC(C3=CN(C4CC4)C5=CC=CC=C35)=N2.Cl |
| Synonyms | HS-10296 hydrochloride,
2134096-03-8,
HY-112823B,
CS-0080793,
|
| Complexity | 823 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 561.262g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 562.115g/mol |
| Monoisotopic Mass | 561.262g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 87.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number