1,3-diethyl-7-methyl-8-({4-[4-(piperazin-1-yl)phenoxy]phenyl}ethynyl)-3,7-dihydro-1H-purine-2,6-dione--oxalic acid (1/1)
Chemical Structure Depiction of
1,3-diethyl-7-methyl-8-({4-[4-(piperazin-1-yl)phenoxy]phenyl}ethynyl)-3,7-dihydro-1H-purine-2,6-dione--oxalic acid (1/1)
1,3-diethyl-7-methyl-8-({4-[4-(piperazin-1-yl)phenoxy]phenyl}ethynyl)-3,7-dihydro-1H-purine-2,6-dione--oxalic acid (1/1)
Compound characteristics
| Compound ID: | H025-3299C |
| Compound Name: | 1,3-diethyl-7-methyl-8-({4-[4-(piperazin-1-yl)phenoxy]phenyl}ethynyl)-3,7-dihydro-1H-purine-2,6-dione--oxalic acid (1/1) |
| Molecular Weight: | 588.62 |
| Molecular Formula: | C28 H30 N6 O3 |
| Salt: | HOOCCOOH |
| Smiles: | CCN1C(c2c(nc(C#Cc3ccc(cc3)Oc3ccc(cc3)N3CCNCC3)n2C)N(CC)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.5613 |
| logD: | 3.2352 |
| logSw: | -4.1362 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.57 |
| InChI Key: | GHMJIUAANKXWIL-UHFFFAOYSA-N |