3I6
Summary
| Name: | 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE |
| Formula: | C13 H16 Br N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 402.267 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(5-bromo-4-{[(2R)-1-hydroxypropan-2-yl]amino}pyrimidin-2-yl)amino]benzenesulfonamide |
| OpenEye OEToolkits | 1.9.2 | 4-[[5-bromanyl-4-[[(2R)-1-oxidanylpropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1ccc(cc1)Nc2nc(c(Br)cn2)NC(C)CO |
| InChI | InChI | 1.03 | InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1 |
| InChIKey | InChI | 1.03 | MJIALGDLOLWBRQ-MRVPVSSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br |
| SMILES | CACTVS | 3.385 | C[CH](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=O)N)Br |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=O)N)Br |
