JI7
Summary
| Name: | N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine |
| Synonyms: | (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-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-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine |
| OpenEye OEToolkits | 1.5.0 | N-[(3R,4S)-4-[(6-amino-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]-N'-[(3-chlorophenyl)methyl]ethane-1,2-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc3cccc(Cl)c3)c1 |
| SMILES | CACTVS | 3.341 | Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3cccc(Cl)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2NCCNCc3cccc(c3)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3cccc(c3)Cl |
| InChI | InChI | 1.03 | InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | VWCMAGONQJHIJZ-LPHOPBHVSA-N |
