5E6
Summary
| Name: | (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine |
| Formula: | C22 H23 N7 |
| Formal charge: | 0 |
| Formula weight: | 385.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine |
| OpenEye OEToolkits | 1.9.2 | (1S,3S)-N1-[6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl]cyclohexane-1,3-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CCC(N)CC1Nc2cccc(n2)c5c4cc(c3cccnc3)ncc4nn5 |
| InChI | InChI | 1.03 | InChI=1S/C22H23N7/c23-15-5-1-6-16(10-15)26-21-8-2-7-18(27-21)22-17-11-19(14-4-3-9-24-12-14)25-13-20(17)28-29-22/h2-4,7-9,11-13,15-16H,1,5-6,10,23H2,(H,26,27)(H,28,29)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | FWMVELRLCYRLLJ-HOTGVXAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CCC[C@@H](C1)Nc2cccc(n2)c3n[nH]c4cnc(cc34)c5cccnc5 |
| SMILES | CACTVS | 3.385 | N[CH]1CCC[CH](C1)Nc2cccc(n2)c3n[nH]c4cnc(cc34)c5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(nc(c1)N[C@H]2CCC[C@@H](C2)N)c3c4cc(ncc4[nH]n3)c5cccnc5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(nc(c1)NC2CCCC(C2)N)c3c4cc(ncc4[nH]n3)c5cccnc5 |
