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SummaryGeometryRelated PDB entries

SRW

Summary
Name:2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol
Formula:C26 H31 F N4 O2
Formal charge:0
Formula weight:450.548 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol
OpenEye OEToolkits2.0.72-[[2-(1-fluoranylcyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methyl-amino]ethanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc5c(C4CCN(c2nc(C1(CC1)F)nc3ccc(cc23)N(CCO)C)CC4)cccc5
InChIInChI1.03InChI=1S/C26H31FN4O2/c1-30(15-16-32)19-7-8-22-21(17-19)24(29-25(28-22)26(27)11-12-26)31-13-9-18(10-14-31)20-5-3-4-6-23(20)33-2/h3-8,17-18,32H,9-16H2,1-2H3
InChIKeyInChI1.03BLWXTJQMEBQCIZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccccc1C2CCN(CC2)c3nc(nc4ccc(cc34)N(C)CCO)C5(F)CC5
SMILESCACTVS3.385COc1ccccc1C2CCN(CC2)c3nc(nc4ccc(cc34)N(C)CCO)C5(F)CC5
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(CCO)c1ccc2c(c1)c(nc(n2)C3(CC3)F)N4CCC(CC4)c5ccccc5OC
SMILESOpenEye OEToolkits2.0.7CN(CCO)c1ccc2c(c1)c(nc(n2)C3(CC3)F)N4CCC(CC4)c5ccccc5OC

224931

PDB entries from 2024-09-11

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