| CAS Number | 1629267-75-9 |
| Catalog Number | AG00ABO7 |
| Chemical Name | K-Ras G12C-IN-2 |
| IUPAC Name | 1-[3-[4-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one |
| InChI | InChI=1S/C21H27ClN4O3/c1-2-20(28)26-12-15(13-26)24-5-7-25(8-6-24)21(29)11-23-18-9-16(14-3-4-14)17(22)10-19(18)27/h2,9-10,14-15,23,27H,1,3-8,11-13H2 |
| InChI Key | LTHUJAPYGTUVMD-UHFFFAOYSA-N |
| MDL Number | MFCD28359116 |
| Molecular Formula | C21H27ClN4O3 |
| Molecular Weight | 418.9171 |
| SMILES | C1(C2CC2)C=C(NCC(=O)N2CCN(C3CN(C(=O)C=C)C3)CC2)C(O)=CC=1Cl |
| Synonyms | K-Ras G12C-IN-2,
1629267-75-9,
SCHEMBL16117862,
AKOS030526625,
ZINC219212838,
CS-3533,
NCGC00390661-01,
HY-18605,
B4853,
|
| Complexity | 629 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 418.177g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 418.922g/mol |
| Monoisotopic Mass | 418.177g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 76.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number