Structural Complex
Chemical ID: W1Q
IUPAC Name: (2~{S})-~{N}-[3-(4-azanyl-5-fluoranyl-quinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NS(=O)(=O)c1cccc(-c2ccc3cncnc3c2)c1)[C@@H]1CCCN1
InChI: InChI=1S/C19H18N4O3S/c24-19(17-5-2-8-21-17)23-27(25,26)16-4-1-3-13(9-16)14-6-7-15-11-20-12-22-18(15)10-14/h1,3-4,6-7,9-12,17,21H,2,5,8H2,(H,23,24)/t17-/m0/s1
InChI Key: JUDOIKRLZAARBU-KRWDZBQOSA-N
Physiochemical Descriptor:
Formula: C19 H18 F N5 O3 S
Molecular weight: 415.441
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 5
Heavy Atoms: 29
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[3-(4-azanyl-5-fluoranyl-quinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C19H18FN5O3S/c20-14-8-12(9-16-17(14)18(21)24-10-23-16)11-3-1-4-13(7-11)29(27,28)25-19(26)15-5-2-6-22-15/h1,3-4,7-10,15,22H,2,5-6H2,(H,25,26)(H2,21,23,24)/t15-/m1/s1
InChIKey InChI 1.06 MYPYMHPGCIZXEW-OAHLLOKOSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4
SMILES CACTVS 3.385 Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3cc4c(c(c3)F)c(ncn4)N
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3cc4c(c(c3)F)c(ncn4)N
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