3C9
Summary
| Name: | 1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea |
| Formula: | C16 H24 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 380.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea |
| OpenEye OEToolkits | 1.7.6 | 1-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N3CCCC(NC(=O)Nc1nc2c(nc1)ncc2)C3)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H24N6O3S/c1-11(2)10-26(24,25)22-7-3-4-12(9-22)19-16(23)21-14-8-18-15-13(20-14)5-6-17-15/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,17,18)(H2,19,20,21,23)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | UTTDMGAEOAWZGU-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3[nH]ccc3n2 |
| SMILES | CACTVS | 3.385 | CC(C)C[S](=O)(=O)N1CCC[CH](C1)NC(=O)Nc2cnc3[nH]ccc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3c(n2)cc[nH]3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CS(=O)(=O)N1CCCC(C1)NC(=O)Nc2cnc3c(n2)cc[nH]3 |
