X58
Summary
| Name: | (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol |
| Formula: | C22 H30 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 410.513 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{S})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | OVDMCYNLHNMECD-AVRDEDQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@]4(O)CCNC[C@@H]4O)nc12 |
| SMILES | CACTVS | 3.385 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC[C@]4(CCNC[C@@H]4O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NCC4(CCNCC4O)O |
