Structural Complex
Chemical ID: A1ES7
IUPAC Name: ~{N}-[2-fluoranyl-5-[8-fluoranyl-4-[(3-hydroxyphenyl)amino]quinazolin-6-yl]pyridin-3-yl]benzenesulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(Nc1cncc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1)c1ccccc1
InChI: InChI=1S/C25H19N5O2S/c31-33(32,22-9-5-2-6-10-22)30-21-13-19(15-26-16-21)18-11-12-24-23(14-18)25(28-17-27-24)29-20-7-3-1-4-8-20/h1-17,30H,(H,27,28,29)
InChI Key: YTVQOAPRSKRCGM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H17 F2 N5 O3 S
Molecular weight: 505.496
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[2-fluoranyl-5-[8-fluoranyl-4-[(3-hydroxyphenyl)amino]quinazolin-6-yl]pyridin-3-yl]benzenesulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H17F2N5O3S/c26-21-10-15(9-20-23(21)29-14-30-25(20)31-17-5-4-6-18(33)12-17)16-11-22(24(27)28-13-16)32-36(34,35)19-7-2-1-3-8-19/h1-14,32-33H,(H,29,30,31)
InChIKey InChI 1.06 CWWGYOCZFHIVPJ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Oc1cccc(Nc2ncnc3c(F)cc(cc23)c4cnc(F)c(N[S](=O)(=O)c5ccccc5)c4)c1
SMILES CACTVS 3.385 Oc1cccc(Nc2ncnc3c(F)cc(cc23)c4cnc(F)c(N[S](=O)(=O)c5ccccc5)c4)c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)S(=O)(=O)Nc2cc(cnc2F)c3cc4c(c(c3)F)ncnc4Nc5cccc(c5)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)S(=O)(=O)Nc2cc(cnc2F)c3cc4c(c(c3)F)ncnc4Nc5cccc(c5)O
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