9JY
Summary
| Name: | (2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol |
| Formula: | C23 H31 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 457.589 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-3-[(3~{S})-1-ethylsulfonylpiperidin-3-yl]-2-[[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(S(=O)(=O)N1CCCC(C1)CC(Nc2c4n(ccn2)c(c3ccc(cc3)C)cn4)CO)C |
| InChI | InChI | 1.03 | InChI=1S/C23H31N5O3S/c1-3-32(30,31)27-11-4-5-18(15-27)13-20(16-29)26-22-23-25-14-21(28(23)12-10-24-22)19-8-6-17(2)7-9-19/h6-10,12,14,18,20,29H,3-5,11,13,15-16H2,1-2H3,(H,24,26)/t18-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | LSSLQEALPIQUKR-ICSRJNTNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)N1CCC[C@@H](C[C@@H](CO)Nc2nccn3c(cnc23)c4ccc(C)cc4)C1 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)N1CCC[CH](C[CH](CO)Nc2nccn3c(cnc23)c4ccc(C)cc4)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCS(=O)(=O)N1CCC[C@H](C1)C[C@@H](CO)Nc2c3ncc(n3ccn2)c4ccc(cc4)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCS(=O)(=O)N1CCCC(C1)CC(CO)Nc2c3ncc(n3ccn2)c4ccc(cc4)C |
