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E6L

Summary
Name:4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide
Synonyms:Avanafil
Formula:C23 H26 Cl N7 O3
Formal charge:0
Formula weight:483.951 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-~{N}-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
InChIKeyInChI1.03WEAJZXNPAWBCOA-INIZCTEOSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[C@H]4CO)cc1Cl
SMILESCACTVS3.385COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[CH]4CO)cc1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(cc1Cl)CNc2c(cnc(n2)N3CCC[C@H]3CO)C(=O)NCc4ncccn4
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1Cl)CNc2c(cnc(n2)N3CCCC3CO)C(=O)NCc4ncccn4

217705

PDB entries from 2024-03-27

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