60E
Summary
| Name: | 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol |
| Formula: | C26 H33 N9 O3 S |
| Formal charge: | 0 |
| Formula weight: | 551.664 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H33N9O3S/c1-5-16(2)35-21-10-23(28-12-20(21)25(32-35)33-14-18(15-33)26(3,4)36)30-22-8-9-27-24(31-22)17-11-29-34(13-17)39(37,38)19-6-7-19/h8-13,16,18-19,36H,5-7,14-15H2,1-4H3,(H,27,28,30,31)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | RDWYRIOEHIKPRE-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)n1nc(N2CC(C2)C(C)(C)O)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13 |
| SMILES | CACTVS | 3.385 | CC[CH](C)n1nc(N2CC(C2)C(C)(C)O)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC[C@H](C)n1c2cc(ncc2c(n1)N3CC(C3)C(C)(C)O)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6 |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCC(C)n1c2cc(ncc2c(n1)N3CC(C3)C(C)(C)O)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6 |
