C1D
Summary
| Name: | 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL |
| Formula: | C20 H30 Cl F2 N7 O |
| Formal charge: | 0 |
| Formula weight: | 457.948 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-1-[2-({[(2R,3S,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,2-dihydropyrazin-2-ol |
| OpenEye OEToolkits | 1.5.0 | 1-[2-[(6-amino-2-methyl-piperidin-3-yl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-2H-pyrazin-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(c1ncccc1)CNC2=NC=C(Cl)N(C2O)CCNCC3C(NC(N)CC3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1N[C@@H](N)CC[C@H]1CNCCN2[C@@H](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3 |
| SMILES | CACTVS | 3.341 | C[CH]1N[CH](N)CC[CH]1CNCCN2[CH](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3ccccn3)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3ccccn3)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13?,14?,17-,19?/m1/s1 |
| InChIKey | InChI | 1.03 | MQHPMJMCBRFLML-GGZDVPIDSA-N |
