S22
Summary
| Name: | 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol |
| Formula: | C28 H33 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 535.658 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol |
| OpenEye OEToolkits | 1.5.0 | 1-[3-methoxy-4-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1H-pyrrolo[3,2-e]pyridin-6-yl]amino]phenyl]piperidin-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccccc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(O)CC5)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(ccc1Nc2cc(Nc3ccccc3[S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5 |
| SMILES | CACTVS | 3.341 | COc1cc(ccc1Nc2cc(Nc3ccccc3[S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3)Nc4ccc(cc4OC)N5CCC(CC5)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3)Nc4ccc(cc4OC)N5CCC(CC5)O |
| InChI | InChI | 1.03 | InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32) |
| InChIKey | InChI | 1.03 | NMJMRSQTDLRCRQ-UHFFFAOYSA-N |
