4DQ

N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine

Created: 2015-03-04
Last modified:  2015-09-30

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count53
Aromatic Bond Count22
2D diagram of 4DQ
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)N2-[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]-N4-ethyl-5-fluoranyl-N4-(1H-indazol-4-yl)pyrimidine-2,4-diamine
FormulaC20 H18 F N7 O2 S
Molecular Weight439.466
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc3c(N(c2c1cnnc1ccc2)CC)nc(nc3)Nc5cc4S(=O)(=O)NCc4cc5
SMILESCACTVS3.385CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F
SMILESOpenEye OEToolkits1.9.2CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F
Canonical SMILESCACTVS3.385 CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F
Canonical SMILESOpenEye OEToolkits1.9.2 CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F
InChIInChI1.03 InChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)
InChIKeyInChI1.03 LLBDUMUPBVPAMJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 15979347