Structural Complex
Chemical ID: A1JPP
IUPAC Name: 4-[(~{C}-pyridin-2-ylcarbonimidoyl)amino]-~{N}-[4-[(~{C}-pyridin-2-ylcarbonimidoyl)amino]phenyl]benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: N=C(Nc1ccc(NC(=O)c2ccc(NC(=N)c3ccccn3)cc2)cc1)c1ccccn1
InChI: InChI=1S/C25H21N7O/c26-23(21-5-1-3-15-28-21)30-18-9-7-17(8-10-18)25(33)32-20-13-11-19(12-14-20)31-24(27)22-6-2-4-16-29-22/h1-16H,(H2,26,30)(H2,27,31)(H,32,33)
InChI Key: ZUYUSBWVNHNMIG-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H21 N7 O
Molecular weight: 435.481
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 5
Rotatable Bonds: 6
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[(~{C}-pyridin-2-ylcarbonimidoyl)amino]-~{N}-[4-[(~{C}-pyridin-2-ylcarbonimidoyl)amino]phenyl]benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H21N7O/c26-23(21-5-1-3-15-28-21)30-18-9-7-17(8-10-18)25(33)32-20-13-11-19(12-14-20)31-24(27)22-6-2-4-16-29-22/h1-16H,(H2,26,30)(H2,27,31)(H,32,33)
InChIKey InChI 1.06 ZUYUSBWVNHNMIG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 N=C(Nc1ccc(NC(=O)c2ccc(NC(=N)c3ccccn3)cc2)cc1)c4ccccn4
SMILES CACTVS 3.385 N=C(Nc1ccc(NC(=O)c2ccc(NC(=N)c3ccccn3)cc2)cc1)c4ccccn4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccnc(c1)C(=N)Nc2ccc(cc2)C(=O)Nc3ccc(cc3)NC(=N)c4ccccn4
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)C(=N)Nc2ccc(cc2)C(=O)Nc3ccc(cc3)NC(=N)c4ccccn4
Chemical Database Mapping
Database Reference ID
PubChem 169450658
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