BFK
Summary
Name: | [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol |
Formula: | C24 H30 N6 O3 S |
Formal charge: | 0 |
Formula weight: | 482.598 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28) |
InChIKey | InChI | 1.03 | WKJVLTJTBZVAKC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cnc(nc1Nc2cccc(c2)CO)Nc3cc(cc(c3)S(=O)(=O)C)N4CCN(CC4)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cnc(nc1Nc2cccc(c2)CO)Nc3cc(cc(c3)S(=O)(=O)C)N4CCN(CC4)C |