GC6
Summary
Name: | [(3R)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone |
Formula: | C26 H30 N6 O2 |
Formal charge: | 0 |
Formula weight: | 458.555 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | [(3~{R})-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C26H30N6O2/c27-19-5-4-14-31(16-19)24(33)21-17-32(23-9-13-29-25(28)30-23)22-15-18(6-7-20(21)22)8-12-26(34)10-2-1-3-11-26/h6-7,9,13,15,17,19,34H,1-5,10-11,14,16,27H2,(H2,28,29,30)/t19-/m1/s1 |
InChIKey | InChI | 1.03 | DADSGHOHYQROCR-LJQANCHMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5 |
SMILES | CACTVS | 3.385 | N[CH]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCC[C@H](C4)N)c5ccnc(n5)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCCC(C4)N)c5ccnc(n5)N |