| CAS Number | 1056636-06-6 |
| Catalog Number | AG008TF9(AGN-PC-0OV2DW) |
| Chemical Name | CYT387 Sulfate |
| IUPAC Name | N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;sulfuric acid |
| InChI | InChI=1S/C23H22N6O2.2H2O4S/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;2*1-5(2,3)4/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28);2*(H2,1,2,3,4) |
| InChI Key | XJGPMRGWDSQVTN-UHFFFAOYSA-N |
| MDL Number | MFCD22573341 |
| Molecular Formula | C23H26N6O10S2 |
| Molecular Weight | 610.6167 |
| SMILES | O=C(C1=CC=C(C2C=CN=C(NC3=CC=C(N4CCOCC4)C=C3)N=2)C=C1)NCC#N.O=S(=O)(O)O.O=S(=O)(O)O |
| Synonyms | 1056636-06-6,
momelotinib sulfate,
CYT387 (sulfate salt),
CYT387 sulfate salt,
CYT387 sulfate,
CYT-387 sulfate,
CYT 387 sulfate,
CYT387 2H2SO4 salt,
DTXSID30735338,
BCP12875,
AKOS030526230,
CS-0765,
HY-10962,
W-5956,
CYT-387 sulfate;CYT 387 sulfate;momelotinib sulfate,
BENZAMIDE,N-(CYANOMETHYL)-4-[2-[[4-(4-MORPHOLINYL)PHENYL]AMINO]-4-PYRIMIDINYL]-,SULFATE (1:2),
Sulfuric acid--N-(cyanomethyl)-4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzamide (2/1),
A15056,
|
| Complexity | 696 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 610.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 610.613g/mol |
| Monoisotopic Mass | 610.115g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 269A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number