For research use only. Not for therapeutic Use.
CAS Number | 3011029-58-3 |
Synonyms | (2S,4R)-1-[(2R)-3-[[4-[[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
Molecular Formula | C50H64ClFN10O6S2 |
Purity | ≥95% |
IUPAC Name | (2S,4R)-1-[(2R)-3-[[4-[[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]methyl]cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
InChI | InChI=1S/C50H64ClFN10O6S2/c1-30-41(69-29-56-30)34-12-10-31(11-13-34)24-54-44(64)39-23-36(63)27-62(39)46(66)42(58-47(67)50(52)16-17-50)49(2,3)70-28-33-8-6-32(7-9-33)26-60-18-20-61(21-19-60)45(65)35-14-15-38(40(22-35)68-5)57-48-55-25-37(51)43(53-4)59-48/h10-15,22,25,29,32-33,36,39,42,63H,6-9,16-21,23-24,26-28H2,1-5H3,(H,54,64)(H,58,67)(H2,53,55,57,59)/t32?,33?,36-,39+,42-/m1/s1 |
InChIKey | HKSBXNVKPFTBIG-WUEKOBJSSA-N |
SMILES | CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)SCC4CCC(CC4)CN5CCN(CC5)C(=O)C6=CC(=C(C=C6)NC7=NC=C(C(=N7)NC)Cl)OC)NC(=O)C8(CC8)F)O |