F8R
Summary
Name: | 2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone |
Formula: | C28 H33 N7 O4 S |
Formal charge: | 0 |
Formula weight: | 563.671 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C28H33N7O4S/c1-17(2)40(37,38)24-9-7-6-8-19(24)30-27-26-20(10-12-29-26)31-28(33-27)32-21-15-22-18(14-23(21)39-5)11-13-35(22)25(36)16-34(3)4/h6-10,12,14-15,17,29H,11,13,16H2,1-5H3,(H2,30,31,32,33) |
InChIKey | InChI | 1.03 | HTWIYZGXLMTRHE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN(C(=O)CN(C)C)c2cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5[nH]ccc5n3 |
SMILES | CACTVS | 3.385 | COc1cc2CCN(C(=O)CN(C)C)c2cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5[nH]ccc5n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)S(=O)(=O)c1ccccc1Nc2c3c(cc[nH]3)nc(n2)Nc4cc5c(cc4OC)CCN5C(=O)CN(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)S(=O)(=O)c1ccccc1Nc2c3c(cc[nH]3)nc(n2)Nc4cc5c(cc4OC)CCN5C(=O)CN(C)C |