Structural Complex
Chemical ID: A1JJH
IUPAC Name: 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CN(c2ccc(CN3CCCCC3)cc2)CC2(CN(c3ccncn3)C2)N1
InChI: InChI=1S/C22H28N6O/c29-21-13-27(14-22(25-21)15-28(16-22)20-8-9-23-17-24-20)19-6-4-18(5-7-19)12-26-10-2-1-3-11-26/h4-9,17H,1-3,10-16H2,(H,25,29)
InChI Key: QQJUUAAMKFHYHQ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H35 N7 O2
Molecular weight: 465.591
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 9
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H35N7O2/c1-24(2)6-8-30(9-7-24)12-18-4-5-19(20(33)10-18)31-13-23(34)29-25(14-31)15-32(16-25)22-11-21(26-3)27-17-28-22/h4-5,10-11,17,33H,6-9,12-16H2,1-3H3,(H,29,34)(H,26,27,28)
InChIKey InChI 1.06 UPJFRQDGSCJBKW-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CNc1cc(ncn1)N2CC3(CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4O)C2
SMILES CACTVS 3.385 CNc1cc(ncn1)N2CC3(CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4O)C2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(c(c2)O)N3CC(=O)NC4(C3)CN(C4)c5cc(ncn5)NC)C
SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(c(c2)O)N3CC(=O)NC4(C3)CN(C4)c5cc(ncn5)NC)C
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