| CAS Number | 1080645-95-9 |
| Catalog Number | AG01EO7J(AGN-PC-0WNHEL) |
| Chemical Name | Tirbanibulin (Mesylate) |
| IUPAC Name | N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide;methanesulfonic acid |
| InChI | InChI=1S/C26H29N3O3.CH4O3S/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29;1-5(2,3)4/h1-11,20H,12-19H2,(H,28,30);1H3,(H,2,3,4) |
| InChI Key | JGSYRKUPDSSTCB-UHFFFAOYSA-N |
| MDL Number | MFCD30496706 |
| Molecular Formula | C27H33N3O6S |
| Molecular Weight | 527.6324 |
| SMILES | O=C(CC1C=CC(C2C=CC(OCCN3CCOCC3)=CC=2)=CN=1)NCC1C=CC=CC=1.CS(=O)(O)=O |
| UNII | 84AC3796WJ |
| Synonyms | KX2-391 mesylate,
Tirbanibulin (Mesylate),
1080645-95-9,
UNII-84AC3796WJ,
84AC3796WJ,
KX-01 mesylate,
KX2391 Mesylate,
KX-01 methanesulfonate,
SCHEMBL157019,
JGSYRKUPDSSTCB-UHFFFAOYSA-N,
BCP25173,
HY-10340B,
AKOS032944941,
CS-6000,
2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)-N-benzylacetamide mesylate,
2-(5-(4-(2-morpholinoethoxyl)phenyl)pyridin-2-yl)-N-benzylacetamide mesylate,
2-Pyridineacetamide, 5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-N-(phenylmethyl)-, methanesulphonate (1:1),
|
| Complexity | 633 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 527.209g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 527.636g/mol |
| Monoisotopic Mass | 527.209g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 126A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number