HD2
Summary
| Name: | 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide |
| Formula: | C24 H34 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 426.552 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-cyclopentyl-N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-2-[(3S)-tetrahydrofuran-3-ylamino]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3C2CC1CC3CC(O)(C1)C2)c4cnc(nc4C5CCCC5)NC6CCOC6 |
| InChI | InChI | 1.03 | InChI=1S/C24H34N4O3/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-31-13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)/t14-,16-,17+,18-,20-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | VMTZDIHMLVWUQZ-GXLRSYGRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC12CC3C[C@H](C1)C(NC(=O)c4cnc(N[C@H]5CCOC5)nc4C6CCCC6)[C@@H](C3)C2 |
| SMILES | CACTVS | 3.385 | OC12CC3C[CH](C1)C(NC(=O)c4cnc(N[CH]5CCOC5)nc4C6CCCC6)[CH](C3)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(c(nc(n1)N[C@H]2CCOC2)C3CCCC3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(c(nc(n1)NC2CCOC2)C3CCCC3)C(=O)NC4C5CC6CC4CC(C6)(C5)O |
