WAL
Summary
| Name: | (4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine |
| Formula: | C19 H22 N8 |
| Formal charge: | 0 |
| Formula weight: | 362.432 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine |
| OpenEye OEToolkits | 2.0.7 | 4-[3-[(2~{S})-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-~{N}-(2-methylpyrazol-3-yl)pyrimidin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1nccc1Nc1nccc(n1)c1cc2nnc(CC(C)CC)n2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C19H22N8/c1-4-13(2)11-17-24-25-18-12-14(7-10-27(17)18)15-5-8-20-19(22-15)23-16-6-9-21-26(16)3/h5-10,12-13H,4,11H2,1-3H3,(H,20,22,23)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | ZKROPNQERHXKAI-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4ccnn4C)n3 |
| SMILES | CACTVS | 3.385 | CC[CH](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4ccnn4C)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4C |
