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B10

Summary
Name:N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
Formula:C33 H39 N5 O5 S
Formal charge:0
Formula weight:617.758 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
OpenEye OEToolkits1.5.01-[5-tert-butyl-2-methoxy-3-(methylsulfonylamino)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(Nc1cc(cc(c1OC)NC(=O)Nc3c2c(cccc2)c(cc3)c4ccc(nc4)CN5CCOCC5)C(C)(C)C)C
SMILES_CANONICALCACTVS3.341COc1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5ccccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C
SMILESCACTVS3.341COc1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5ccccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)(C)c1cc(c(c(c1)NS(=O)(=O)C)OC)NC(=O)Nc2ccc(c3c2cccc3)c4ccc(nc4)CN5CCOCC5
SMILESOpenEye OEToolkits1.5.0CC(C)(C)c1cc(c(c(c1)NS(=O)(=O)C)OC)NC(=O)Nc2ccc(c3c2cccc3)c4ccc(nc4)CN5CCOCC5
InChIInChI1.03InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
InChIKeyInChI1.03KLPFPTSVYVEKOL-UHFFFAOYSA-N

220113

PDB entries from 2024-05-22

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