3E4
Summary
| Name: | N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide |
| Formula: | C32 H31 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 615.145 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide |
| OpenEye OEToolkits | 1.9.2 | N-[4-[3-[2-[(4-azanylcyclohexyl)amino]pyrimidin-4-yl]pyridin-2-yl]oxy-3-methyl-naphthalen-1-yl]-2-chloranyl-benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccccc1S(=O)(=O)Nc6c2c(cccc2)c(Oc5ncccc5c3nc(ncc3)NC4CCC(N)CC4)c(c6)C |
| InChI | InChI | 1.03 | InChI=1S/C32H31ClN6O3S/c1-20-19-28(39-43(40,41)29-11-5-4-10-26(29)33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)27-16-18-36-32(38-27)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22,39H,12-15,34H2,1H3,(H,36,37,38)/t21-,22- |
| InChIKey | InChI | 1.03 | VMXTWHCDROGRNY-HZCBDIJESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(N[S](=O)(=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N[C@H]6CC[C@H](N)CC6)n5 |
| SMILES | CACTVS | 3.385 | Cc1cc(N[S](=O)(=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N[CH]6CC[CH](N)CC6)n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC5CCC(CC5)N)NS(=O)(=O)c6ccccc6Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC5CCC(CC5)N)NS(=O)(=O)c6ccccc6Cl |
