QFV
Summary
| Name: | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide |
| Formula: | C31 H29 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 601.118 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 2-chloranyl-~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6 |
| InChI | InChI | 1.03 | InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | XMWUCMFVDXDRDE-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[C@H]6CCCNC6)n5 |
| SMILES | CACTVS | 3.385 | Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[CH]6CCCNC6)n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl |
