41B
Summary
| Name: | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one |
| Formula: | C22 H22 Cl F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 444.886 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one |
| OpenEye OEToolkits | 1.9.2 | 1-[(1S)-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1F)C(N2C(=O)C=C(C=C2)c3nc(ncc3)NC4CCOCC4)CO |
| InChI | InChI | 1.03 | InChI=1S/C22H22ClFN4O3/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | PGGLRAWFUJMQBN-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](N1C=CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4ccc(Cl)c(F)c4 |
| SMILES | CACTVS | 3.385 | OC[CH](N1C=CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4ccc(Cl)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc(n3)NC4CCOCC4)F)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1C(CO)N2C=CC(=CC2=O)c3ccnc(n3)NC4CCOCC4)F)Cl |
