A1DNI
Summary
| Name: | 5-{[(5M)-5-(4-{[(1R,3S)-3-aminocyclopentyl]oxy}-2-methoxy-6-methylpyridin-3-yl)-1H-pyrazol-3-yl]amino}pyrazine-2-carbonitrile |
| Synonyms: | BBI-355 |
| Formula: | C20 H22 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 406.441 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-{[(5M)-5-(4-{[(1R,3S)-3-aminocyclopentyl]oxy}-2-methoxy-6-methylpyridin-3-yl)-1H-pyrazol-3-yl]amino}pyrazine-2-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 5-[[5-[4-[(1~{R},3~{S})-3-azanylcyclopentyl]oxy-2-methoxy-6-methyl-pyridin-3-yl]-1~{H}-pyrazol-3-yl]amino]pyrazine-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC1CCC(C1)Oc1cc(C)nc(OC)c1c1cc(Nc2ncc(C#N)nc2)n[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C20H22N8O2/c1-11-5-16(30-14-4-3-12(22)6-14)19(20(25-11)29-2)15-7-17(28-27-15)26-18-10-23-13(8-21)9-24-18/h5,7,9-10,12,14H,3-4,6,22H2,1-2H3,(H2,24,26,27,28)/t12-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | BJSAQDGIPJPJDG-GXTWGEPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(C)cc(O[C@@H]2CC[C@H](N)C2)c1c3[nH]nc(Nc4cnc(cn4)C#N)c3 |
| SMILES | CACTVS | 3.385 | COc1nc(C)cc(O[CH]2CC[CH](N)C2)c1c3[nH]nc(Nc4cnc(cn4)C#N)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c(c(n1)OC)c2cc(n[nH]2)Nc3cnc(cn3)C#N)O[C@@H]4CC[C@@H](C4)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c(c(n1)OC)c2cc(n[nH]2)Nc3cnc(cn3)C#N)OC4CCC(C4)N |
