H2K
Summary
| Name: | 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea |
| Formula: | C16 H15 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 358.782 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea |
| OpenEye OEToolkits | 1.7.6 | 1-[5-chloranyl-2-[(3R)-pyrrolidin-3-yl]oxy-phenyl]-3-(5-cyanopyrazin-2-yl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1ncc(nc1)NC(=O)Nc3cc(Cl)ccc3OC2CCNC2 |
| InChI | InChI | 1.03 | InChI=1S/C16H15ClN6O2/c17-10-1-2-14(25-12-3-4-19-8-12)13(5-10)22-16(24)23-15-9-20-11(6-18)7-21-15/h1-2,5,7,9,12,19H,3-4,8H2,(H2,21,22,23,24)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | XWBVWQBBHHJLKT-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Clc1ccc(O[C@@H]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1 |
| SMILES | CACTVS | 3.370 | Clc1ccc(O[CH]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)O[C@@H]3CCNC3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)OC3CCNC3 |
