1IY
Summary
| Name: | N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine |
| Formula: | C20 H23 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 397.494 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N},~{N}-dimethyl-3-[5-(2-methylsulfonyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O2S/c1-24(2)10-4-11-25-12-8-14-13-15(5-6-17(14)25)18-16-7-9-21-19(16)23-20(22-18)28(3,26)27/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23) |
| InChIKey | InChI | 1.03 | PNAZPTARVAORJD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)CCCn1ccc2c1ccc(c2)c3c4cc[nH]c4nc(n3)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCn1ccc2c1ccc(c2)c3c4cc[nH]c4nc(n3)S(=O)(=O)C |
