5Y5
2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
| Created: | 2016-01-04 |
| Last modified: | 2016-05-18 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 44 |
| Chiral Atom Count | 1 |
| Bond Count | 47 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
|---|---|
| Name | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| Systematic Name (OpenEye OEToolkits) | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| Formula | C18 H18 Br F2 N5 |
| Molecular Weight | 422.27 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | Cc1cc(N[CH]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cc(n2c(n1)nc(n2)C(C)(F)F)NC3CCc4ccc(cc4C3)Br |
| Canonical SMILES | CACTVS | 3.385 | Cc1cc(N[C@H]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cc(n2c(n1)nc(n2)C(C)(F)F)N[C@H]3CCc4ccc(cc4C3)Br |
| InChI | InChI | 1.03 | InChI=1S/C18H18BrF2N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-3-5-13(19)8-12(11)9-14/h3,5,7-8,14,23H,4,6,9H2,1-2H3/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | WSMWEZWUWJDREU-AWEZNQCLSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137348414 |
