ZSB
Summary
| Name: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| Synonyms: | TAK-279 |
| Formula: | C23 H24 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 460.488 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{R})-2-methoxycyclobutyl]-7-(methylamino)-5-[(2-oxidanylidene-1-pyridin-2-yl-pyridin-3-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COC1CCC1NC(=O)c1cnn2c(cc(nc12)NC1=CC=CN(c2ccccn2)C1=O)NC |
| InChI | InChI | 1.06 | InChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | BWINBHTTZLVXGT-NVXWUHKLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[C@@H]5CC[C@H]5OC |
| SMILES | CACTVS | 3.385 | CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[CH]5CC[CH]5OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1cc(nc2n1ncc2C(=O)N[C@@H]3CC[C@H]3OC)NC4=CC=CN(C4=O)c5ccccn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1cc(nc2n1ncc2C(=O)NC3CCC3OC)NC4=CC=CN(C4=O)c5ccccn5 |
