A1JC7
Summary
| Name: | 2-azanyl-6-[[(1~{R},3~{S})-1-(2-azanylethyl)-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
| Formula: | C17 H21 F6 N5 O |
| Formal charge: | 0 |
| Formula weight: | 425.372 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-6-[[(1~{R},3~{S})-1-(2-azanylethyl)-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H21F6N5O/c18-16(19,20)9-2-1-3-15(6-9,4-5-24)8-28-7-10-11(13(28)29)12(17(21,22)23)27-14(25)26-10/h9H,1-8,24H2,(H2,25,26,27)/t9-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | CQDVMQCYMYKHGL-VFZGTOFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC[C@]1(CCC[C@@H](C1)C(F)(F)F)CN2Cc3nc(N)nc(c3C2=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | NCC[C]1(CCC[CH](C1)C(F)(F)F)CN2Cc3nc(N)nc(c3C2=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1C[C@@H](C[C@](C1)(CCN)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC(CC(C1)(CCN)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O)C(F)(F)F |
