U52
Summary
Name: | 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide |
Formula: | C24 H29 Cl N6 O3 |
Formal charge: | 0 |
Formula weight: | 484.978 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C24H29ClN6O3/c1-14-7-15(2)12-31(11-14)24-27-10-18(25)22(29-24)28-17-5-6-19-16(8-17)9-20(23(33)30(19)4)34-13-21(32)26-3/h5-6,8-10,14-15H,7,11-13H2,1-4H3,(H,26,32)(H,27,28,29)/t14-,15+ |
InChIKey | InChI | 1.03 | GXTJETQFYHZHNB-GASCZTMLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C@@H](C)C[C@@H](C)C4)ccc2N(C)C1=O |
SMILES | CACTVS | 3.385 | CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2N(C)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1C[C@@H](CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl)C |