E57
Summary
| Name: | N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide |
| Formula: | C22 H26 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 443.927 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-4-[5-methyl-2-[[(2S)-1-oxidanylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C(NC(=O)c3cc(c2nc(ncc2C)NC(CC)CO)cn3)CO |
| InChI | InChI | 1.03 | InChI=1S/C22H26ClN5O3/c1-3-17(11-29)26-22-25-9-13(2)20(28-22)15-8-18(24-10-15)21(31)27-19(12-30)14-5-4-6-16(23)7-14/h4-10,17,19,24,29-30H,3,11-12H2,1-2H3,(H,27,31)(H,25,26,28)/t17-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | GFHDSVUCETUKHU-PKOBYXMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](CO)Nc1ncc(C)c(n1)c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.370 | CC[CH](CO)Nc1ncc(C)c(n1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](CO)Nc1ncc(c(n1)c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CO)Nc1ncc(c(n1)c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl)C |
