SUY
Summary
| Name: | (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine |
| Formula: | C17 H18 Cl N7 S |
| Formal charge: | 0 |
| Formula weight: | 387.89 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine |
| OpenEye OEToolkits | 1.7.6 | (1S,5R)-3-(5-chloranyl-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc3c2c(nc(Sc1cncnc1)nc2nc3CC)N5CC4C(N)C4C5 |
| InChI | InChI | 1.03 | InChI=1S/C17H18ClN7S/c1-2-11-13(18)12-15(22-11)23-17(26-8-3-20-7-21-4-8)24-16(12)25-5-9-10(6-25)14(9)19/h3-4,7,9-10,14H,2,5-6,19H2,1H3,(H,22,23,24)/t9-,10+,14+ |
| InChIKey | InChI | 1.03 | OOKWYXHTSPTWDS-MSRIBSCDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1[nH]c2nc(Sc3cncnc3)nc(N4C[C@H]5[C@H](N)[C@H]5C4)c2c1Cl |
| SMILES | CACTVS | 3.370 | CCc1[nH]c2nc(Sc3cncnc3)nc(N4C[CH]5[CH](N)[CH]5C4)c2c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Sc5cncnc5)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1c(c2c([nH]1)nc(nc2N3CC4C(C3)C4N)Sc5cncnc5)Cl |
