Structural Complex
Chemical ID: A1JIC
IUPAC Name: 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-(piperidin-4-ylmethyl)-~{N}-[(2,5,6-trimethylpyridin-3-yl)methyl]butane-1-sulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1c2nn(-c3ccccc3)cc2cnn1CCCCS(=O)(=O)N(Cc1cccnc1)CC1CCNCC1
InChI: InChI=1S/C27H33N7O3S/c35-27-26-24(21-34(31-26)25-8-2-1-3-9-25)18-30-33(27)15-4-5-16-38(36,37)32(19-22-10-13-28-14-11-22)20-23-7-6-12-29-17-23/h1-3,6-9,12,17-18,21-22,28H,4-5,10-11,13-16,19-20H2
InChI Key: YQRAHBRVWVYUBC-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C33 H45 N7 O3 S
Molecular weight: 619.820
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 1
Rotatable Bonds: 17
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-(piperidin-4-ylmethyl)-~{N}-[(2,5,6-trimethylpyridin-3-yl)methyl]butane-1-sulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H45N7O3S/c1-22-9-11-30(12-10-22)40-27(6)31-26(5)36-39(33(41)32(31)37-40)17-7-8-18-44(42,43)38(20-28-13-15-34-16-14-28)21-29-19-23(2)24(3)35-25(29)4/h9-12,19,28,34H,7-8,13-18,20-21H2,1-6H3
InChIKey InChI 1.06 DXWVNSUUFIVBBH-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1)n2nc3C(=O)N(CCCC[S](=O)(=O)N(CC4CCNCC4)Cc5cc(C)c(C)nc5C)N=C(C)c3c2C
SMILES CACTVS 3.385 Cc1ccc(cc1)n2nc3C(=O)N(CCCC[S](=O)(=O)N(CC4CCNCC4)Cc5cc(C)c(C)nc5C)N=C(C)c3c2C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)n2c(c3c(n2)C(=O)N(N=C3C)CCCCS(=O)(=O)N(Cc4cc(c(nc4C)C)C)CC5CCNCC5)C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)n2c(c3c(n2)C(=O)N(N=C3C)CCCCS(=O)(=O)N(Cc4cc(c(nc4C)C)C)CC5CCNCC5)C
Feedback Form
Name
Email
Institute
Feedback