Y5G
Summary
| Name: | {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile |
| Formula: | C28 H33 N9 O2 S |
| Formal charge: | 0 |
| Formula weight: | 559.686 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile |
| OpenEye OEToolkits | 2.0.7 | 2-[1-ethylsulfonyl-3-[4-[2-[[4-(1-methylpiperidin-4-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5c(c3c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N |
| InChI | InChI | 1.03 | InChI=1S/C28H33N9O2S/c1-3-40(38,39)36-18-28(19-36,11-12-29)37-17-22(16-31-37)25-24-8-13-30-26(24)34-27(33-25)32-23-6-4-20(5-7-23)21-9-14-35(2)15-10-21/h4-8,13,16-17,21H,3,9-11,14-15,18-19H2,1-2H3,(H2,30,32,33,34) |
| InChIKey | InChI | 1.03 | VEXRNZJDEGTDGD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C6CCN(CC6)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C6CCN(CC6)C |
