| CAS Number | 2250025-88-6 |
| Catalog Number | AG01FL4W(AGN-PC-3H4B1L) |
| Chemical Name | N-(2-(2-(2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)phenyl)piperazin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide |
| IUPAC Name | N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide |
| InChI | InChI=1S/C44H51ClN10O9S/c1-28(2)65(61,62)36-9-4-3-7-33(36)50-40-32(45)26-48-44(52-40)49-29-10-12-30(13-11-29)54-19-17-53(18-20-54)21-23-64-25-24-63-22-16-46-38(57)27-47-34-8-5-6-31-39(34)43(60)55(42(31)59)35-14-15-37(56)51-41(35)58/h3-13,26,28,35,47H,14-25,27H2,1-2H3,(H,46,57)(H,51,56,58)(H2,48,49,50,52) |
| InChI Key | YNGWQHGVASHCBK-UHFFFAOYSA-N |
| Molecular Formula | C44H51ClN10O9S |
| Molecular Weight | 931.4553 |
| SMILES | ClC=1C(=NC(=NC1)NC1=CC=C(C=C1)N1CCN(CC1)CCOCCOCCNC(CNC1=C2C(N(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O)=O)=O)NC1=C(C=CC=C1)S(=O)(=O)C(C)C |
| Synonyms | TL 12-186,
AKOS037435225,
2250025-88-6,
N-(2-(2-(2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)phenyl)piperazin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide,
|
| Complexity | 1740 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 930.324972g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 65 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 931.5g/mol |
| Monoisotopic Mass | 930.324972g/mol |
| Rotatable Bond Count | 20 |
| Topological Polar Surface Area | 242Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number