Structural Complex
Chemical ID: A1B6E
IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-{[(3S)-oxolan-3-yl]oxy}quinazolin-6-yl]cyclobutanesulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(Nc1cc2c(Nc3ccccc3)ncnc2cc1O[C@H]1CCOC1)C1CCC1
InChI: InChI=1S/C22H24N4O4S/c27-31(28,17-7-4-8-17)26-20-11-18-19(12-21(20)30-16-9-10-29-13-16)23-14-24-22(18)25-15-5-2-1-3-6-15/h1-3,5-6,11-12,14,16-17,26H,4,7-10,13H2,(H,23,24,25)/t16-/m0/s1
InChI Key: BFQBFSYBPUYDGB-INIZCTEOSA-N
Physiochemical Descriptor:
Formula: C22 H22 Cl F N4 O4 S
Molecular weight: 492.951
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[4-(3-chloro-4-fluoroanilino)-7-{[(3S)-oxolan-3-yl]oxy}quinazolin-6-yl]cyclobutanesulfonamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-[(3~{S})-oxolan-3-yl]oxy-quinazolin-6-yl]cyclobutanesulfonamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1ccc(cc1Cl)Nc1ncnc2cc(OC3CCOC3)c(cc21)NS(=O)(=O)C1CCC1
InChI InChI 1.06 InChI=1S/C22H22ClFN4O4S/c23-17-8-13(4-5-18(17)24)27-22-16-9-20(28-33(29,30)15-2-1-3-15)21(10-19(16)25-12-26-22)32-14-6-7-31-11-14/h4-5,8-10,12,14-15,28H,1-3,6-7,11H2,(H,25,26,27)/t14-/m0/s1
InChIKey InChI 1.06 LWQDQNVXJQMZKD-AWEZNQCLSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(N[S](=O)(=O)C5CCC5)cc23)cc1Cl
SMILES CACTVS 3.385 Fc1ccc(Nc2ncnc3cc(O[CH]4CCOC4)c(N[S](=O)(=O)C5CCC5)cc23)cc1Cl
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1Nc2c3cc(c(cc3ncn2)O[C@H]4CCOC4)NS(=O)(=O)C5CCC5)Cl)F
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC4CCOC4)NS(=O)(=O)C5CCC5)Cl)F
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