Structural Complex
Chemical ID: A1J1S
IUPAC Name: 5-oxidanyl-4-[2-[4-[2-[4-[[(3-oxidanylcyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]ethyl]-1~{H}-pyrimidin-6-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1cc(CCc2ccc(C#Cc3ccc(CNC4CCC4)cc3)cc2)nc[nH]1
InChI: InChI=1S/C25H25N3O/c29-25-16-24(27-18-28-25)15-14-21-8-6-19(7-9-21)4-5-20-10-12-22(13-11-20)17-26-23-2-1-3-23/h6-13,16,18,23,26H,1-3,14-15,17H2,(H,27,28,29)
InChI Key: NJUOYYYXXQMEOR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H25 N3 O3
Molecular weight: 415.484
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 4
Rotatable Bonds: 8
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 5-oxidanyl-4-[2-[4-[2-[4-[[(3-oxidanylcyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]ethyl]-1~{H}-pyrimidin-6-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H25N3O3/c29-22-13-21(14-22)26-15-20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)11-12-23-24(30)25(31)28-16-27-23/h3-10,16,21-22,26,29-30H,11-15H2,(H,27,28,31)/t21-,22-
InChIKey InChI 1.06 IEURYCLSYWGDNB-HZCBDIJESA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H]1C[C@H](C1)NCc2ccc(cc2)C#Cc3ccc(CCC4=C(O)C(=O)NC=N4)cc3
SMILES CACTVS 3.385 O[CH]1C[CH](C1)NCc2ccc(cc2)C#Cc3ccc(CCC4=C(O)C(=O)NC=N4)cc3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1CCC2=C(C(=O)NC=N2)O)C#Cc3ccc(cc3)CNC4CC(C4)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCC2=C(C(=O)NC=N2)O)C#Cc3ccc(cc3)CNC4CC(C4)O
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