CQ5
Summary
| Name: | 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one |
| Formula: | C26 H37 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 467.604 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H37N5O3/c1-21(22-7-3-2-4-8-22)17-24(32)30-14-9-26(34,10-15-30)19-31-20-28-23(18-25(31)33)27-11-16-29-12-5-6-13-29/h2-4,7-8,18,20-21,27,34H,5-6,9-17,19H2,1H3/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | VJDZJAUBPMXVAF-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4 |
| SMILES | CACTVS | 3.385 | C[CH](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4 |
