A1KBG
Summary
| Name: | 4-[[[6-[5-chloranyl-2-[[4-[[(2~{R})-1-methoxypropan-2-yl]amino]phenyl]amino]pyridin-4-yl]pyridin-2-yl]amino]methyl]oxane-4-carbonitrile |
| Formula: | C27 H31 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 507.027 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[[6-[5-chloranyl-2-[[4-[[(2~{R})-1-methoxypropan-2-yl]amino]phenyl]amino]pyridin-4-yl]pyridin-2-yl]amino]methyl]oxane-4-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31ClN6O2/c1-19(16-35-2)32-20-6-8-21(9-7-20)33-26-14-22(23(28)15-30-26)24-4-3-5-25(34-24)31-18-27(17-29)10-12-36-13-11-27/h3-9,14-15,19,32H,10-13,16,18H2,1-2H3,(H,30,33)(H,31,34)/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | UVPKAZQHBPKUOM-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@@H](C)Nc1ccc(Nc2cc(c(Cl)cn2)c3cccc(NCC4(CCOCC4)C#N)n3)cc1 |
| SMILES | CACTVS | 3.385 | COC[CH](C)Nc1ccc(Nc2cc(c(Cl)cn2)c3cccc(NCC4(CCOCC4)C#N)n3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](COC)Nc1ccc(cc1)Nc2cc(c(cn2)Cl)c3cccc(n3)NCC4(CCOCC4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(COC)Nc1ccc(cc1)Nc2cc(c(cn2)Cl)c3cccc(n3)NCC4(CCOCC4)C#N |
