JI3
Summary
| Name: | N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE |
| Formula: | C20 H28 Cl N5 |
| Formal charge: | 0 |
| Formula weight: | 373.923 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(4-chlorobenzyl)ethane-1,2-diamine |
| OpenEye OEToolkits | 1.5.0 | N-[(3S,4S)-4-[(6-amino-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]-N'-[(4-chlorophenyl)methyl]ethane-1,2-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1ccc(cc1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc3ccc(Cl)cc3)c1 |
| SMILES | CACTVS | 3.341 | Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3ccc(Cl)cc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCNCc3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3ccc(cc3)Cl |
| InChI | InChI | 1.03 | InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | JDRSQGJWTVRNGM-QFBILLFUSA-N |
