3R1
Summary
| Name: | 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide |
| Formula: | C20 H20 Cl2 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 447.318 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide |
| OpenEye OEToolkits | 1.7.6 | 2,6-bis(chloranyl)-N-[2-[[6-methyl-2-[[(2S)-1-oxidanylpropan-2-yl]amino]pyrimidin-4-yl]amino]pyridin-4-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c3)C)NC(CO)C |
| InChI | InChI | 1.03 | InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | SMUCRZPXLSRBNU-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1 |
| SMILES | CACTVS | 3.385 | C[CH](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(n1)N[C@@H](C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(n1)NC(C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl |
