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SummaryGeometryRelated PDB entries

A1JVS

Summary
Name:(1~{S})-1-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
Formula:C30 H36 F N7 O4
Formal charge:0
Formula weight:577.65 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1~{S})-1-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C30H36FN7O4/c1-30(32,21-4-6-23(31)7-5-21)22-18-33-29(34-19-22)38-10-8-37(9-11-38)28-24-16-26(41-14-12-39-2)27(42-15-13-40-3)17-25(24)35-20-36-28/h4-7,16-20H,8-15,32H2,1-3H3/t30-/m0/s1
InChIKeyInChI1.06DKVDXTMNSVWASI-PMERELPUSA-N
SMILES_CANONICALCACTVS3.385COCCOc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C@@](C)(N)c5ccc(F)cc5)c2cc1OCCOC
SMILESCACTVS3.385COCCOc1cc2ncnc(N3CCN(CC3)c4ncc(cn4)[C](C)(N)c5ccc(F)cc5)c2cc1OCCOC
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OCCOC)OCCOC)N
SMILESOpenEye OEToolkits2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(c(cc5ncn4)OCCOC)OCCOC)N

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PDB entries from 2026-07-22

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