Structural Complex
Chemical ID: A1JQ3
IUPAC Name: 4-[4-[4-ethoxy-3-(1-methyl-7-oxidanylidene-3-propyl-6~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl-1,4-diazepan-1-yl]-3-fluoranyl-benzenesulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]c(-c2cccc(S(=O)(=O)N3CCCN(c4ccccc4)CC3)c2)nc2cn[nH]c12
InChI: InChI=1S/C22H22N6O3S/c29-22-20-19(15-23-26-20)24-21(25-22)16-6-4-9-18(14-16)32(30,31)28-11-5-10-27(12-13-28)17-7-2-1-3-8-17/h1-4,6-9,14-15H,5,10-13H2,(H,23,26)(H,24,25,29)
InChI Key: VFEDNLYKECTERF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H34 F N7 O6 S2
Molecular weight: 647.741
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 13
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[4-[4-ethoxy-3-(1-methyl-7-oxidanylidene-3-propyl-6~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl-1,4-diazepan-1-yl]-3-fluoranyl-benzenesulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H34FN7O6S2/c1-4-7-22-25-26(34(3)33-22)28(37)32-27(31-25)20-16-19(9-11-24(20)42-5-2)44(40,41)36-13-6-12-35(14-15-36)23-10-8-18(17-21(23)29)43(30,38)39/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,30,38,39)(H,31,32,37)
InChIKey InChI 1.06 VZZVTHUVWHEHNB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCCN(CC4)c5ccc(cc5F)[S](N)(=O)=O
SMILES CACTVS 3.385 CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCCN(CC4)c5ccc(cc5F)[S](N)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCCN(CC4)c5ccc(cc5F)S(=O)(=O)N
SMILES OpenEye OEToolkits 2.0.7 CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCCN(CC4)c5ccc(cc5F)S(=O)(=O)N
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