Structural Complex
Chemical ID: A1JXU
IUPAC Name: 4-[6-[2-[(3~{R})-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-5~{H}-pyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1
InChI: InChI=1S/C28H22N6O2S/c35-25(34-24(20-12-6-2-7-13-20)16-23(32-34)19-10-4-1-5-11-19)18-37-28-30-26-22(27(36)31-28)17-29-33(26)21-14-8-3-9-15-21/h1-15,17,24H,16,18H2,(H,30,31,36)/t24-/m1/s1
InChI Key: IKRNESNKNACBCF-XMMPIXPASA-N
Physiochemical Descriptor:
Formula: C30 H27 N7 O6 S2
Molecular weight: 645.709
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 45
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[6-[2-[(3~{R})-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-5~{H}-pyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H27N7O6S2/c1-42-21-9-3-18(4-10-21)25-15-26(19-5-11-22(43-2)12-6-19)37(35-25)27(38)17-44-30-33-28-24(29(39)34-30)16-32-36(28)20-7-13-23(14-8-20)45(31,40)41/h3-14,16,26H,15,17H2,1-2H3,(H2,31,40,41)(H,33,34,39)/t26-/m1/s1
InChIKey InChI 1.06 HPWZZAFUKOJQNC-AREMUKBSSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)[C@H]2CC(=NN2C(=O)CSC3=Nc4n(ncc4C(=O)N3)c5ccc(cc5)[S](N)(=O)=O)c6ccc(OC)cc6
SMILES CACTVS 3.385 COc1ccc(cc1)[CH]2CC(=NN2C(=O)CSC3=Nc4n(ncc4C(=O)N3)c5ccc(cc5)[S](N)(=O)=O)c6ccc(OC)cc6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc(cc1)[C@H]2CC(=NN2C(=O)CSC3=Nc4c(cnn4c5ccc(cc5)S(=O)(=O)N)C(=O)N3)c6ccc(cc6)OC
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2CC(=NN2C(=O)CSC3=Nc4c(cnn4c5ccc(cc5)S(=O)(=O)N)C(=O)N3)c6ccc(cc6)OC
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