A1EO5
Summary
| Name: | 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[1-[[1-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]-1,2,3-triazol-4-yl]methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidin-7-one |
| Formula: | C29 H37 N9 O4 S |
| Formal charge: | 0 |
| Formula weight: | 607.727 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[1-[[1-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]-1,2,3-triazol-4-yl]methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H37N9O4S/c1-43(41,42)36-15-9-23(10-16-36)31-29-30-17-22-7-8-27(40)38(28(22)32-29)25-11-13-35(14-12-25)18-24-19-37(34-33-24)26(20-39)21-5-3-2-4-6-21/h2-8,17,19,23,25-26,39H,9-16,18,20H2,1H3,(H,30,31,32)/t26-/m1/s1 |
| InChIKey | InChI | 1.06 | IWMINHRFHDLPBA-AREMUKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=CC(=O)N(C4CCN(CC4)Cc5cn(nn5)[C@H](CO)c6ccccc6)c3n2 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=CC(=O)N(C4CCN(CC4)Cc5cn(nn5)[CH](CO)c6ccccc6)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCN(CC4)Cc5cn(nn5)[C@H](CO)c6ccccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCN(CC4)Cc5cn(nn5)C(CO)c6ccccc6 |
