Structural Complex
Chemical ID: A1JXX
IUPAC Name: ~{N}-(2-methoxyphenyl)-4-[[3-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)amino]cyclobutyl]carbonylamino]benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)c1ccc(NC(=O)[C@H]2C[C@@H](Nc3nc4ccccc4c(=O)[nH]3)C2)cc1
InChI: InChI=1S/C26H23N5O3/c32-23(27-18-6-2-1-3-7-18)16-10-12-19(13-11-16)28-24(33)17-14-20(15-17)29-26-30-22-9-5-4-8-21(22)25(34)31-26/h1-13,17,20H,14-15H2,(H,27,32)(H,28,33)(H2,29,30,31,34)/t17-,20+
InChI Key: UHDGYRKISRLGSX-MSEWRSJXSA-N
Physiochemical Descriptor:
Formula: C27 H25 N5 O4
Molecular weight: 483.519
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 8
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-(2-methoxyphenyl)-4-[[3-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)amino]cyclobutyl]carbonylamino]benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H25N5O4/c1-36-23-9-5-4-8-22(23)30-24(33)16-10-12-18(13-11-16)28-25(34)17-14-19(15-17)29-27-31-21-7-3-2-6-20(21)26(35)32-27/h2-13,17,19H,14-15H2,1H3,(H,28,34)(H,30,33)(H2,29,31,32,35)/t17-,19+
InChIKey InChI 1.06 IPFCWDJPGQBRMX-IZAXUBKRSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccccc1NC(=O)c2ccc(NC(=O)[C@@H]3C[C@@H](C3)NC4=Nc5ccccc5C(=O)N4)cc2
SMILES CACTVS 3.385 COc1ccccc1NC(=O)c2ccc(NC(=O)[CH]3C[CH](C3)NC4=Nc5ccccc5C(=O)N4)cc2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)C3CC(C3)NC4=Nc5ccccc5C(=O)N4
SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)C3CC(C3)NC4=Nc5ccccc5C(=O)N4
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