2SH
Summary
| Name: | N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide |
| Formula: | C21 H25 Cl F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 449.906 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[(1S)-1-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1Cl)C(NC(=O)N3Cc2nc(ncc2CC3)NC4CCOCC4)CO |
| InChI | InChI | 1.03 | InChI=1S/C21H25ClFN5O3/c22-16-9-13(1-2-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | QTZUMCMRRPENJM-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c4ccc(F)c(Cl)c4 |
| SMILES | CACTVS | 3.385 | OC[CH](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c4ccc(F)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1[C@@H](CO)NC(=O)N2CCc3cnc(nc3C2)NC4CCOCC4)Cl)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1C(CO)NC(=O)N2CCc3cnc(nc3C2)NC4CCOCC4)Cl)F |
