5UJ
Summary
| Name: | 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one |
| Formula: | C23 H22 Cl2 N6 O |
| Formal charge: | 0 |
| Formula weight: | 469.366 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32) |
| InChIKey | InChI | 1.03 | RLRGPZGIQMEBLC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45 |
| SMILES | CACTVS | 3.385 | Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN4CCC(CC4)c5cc(cc(c5)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN4CCC(CC4)c5cc(cc(c5)Cl)Cl |
