Structural Complex
Chemical ID: QQA
IUPAC Name: 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CNCCN1c1ccc(NCCNc2ccccn2)nc1-c1ccccc1
InChI: InChI=1S/C22H24N6O/c29-21-16-23-14-15-28(21)18-9-10-20(27-22(18)17-6-2-1-3-7-17)26-13-12-25-19-8-4-5-11-24-19/h1-11,23H,12-16H2,(H,24,25)(H,26,27)
InChI Key: SCDBFRJNCLCSTK-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H24 Cl2 N8 O3
Molecular weight: 531.394
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 3
Rotatable Bonds: 10
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 12.01 1-[(2P)-6-({2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino)-2-(2,4-dichlorophenyl)pyridin-3-yl]-4-methylpiperazin-2-one
OpenEye OEToolkits 2.0.7 1-[6-[2-[(6-azanyl-5-nitro-pyridin-2-yl)amino]ethylamino]-2-(2,4-dichlorophenyl)pyridin-3-yl]-4-methyl-piperazin-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CN1CC(=O)N(CC1)c1ccc(NCCNc2ccc([N+]([O-])=O)c(N)n2)nc1c1ccc(Cl)cc1Cl
InChI InChI 1.06 InChI=1S/C23H24Cl2N8O3/c1-31-10-11-32(21(34)13-31)17-4-6-19(29-22(17)15-3-2-14(24)12-16(15)25)27-8-9-28-20-7-5-18(33(35)36)23(26)30-20/h2-7,12H,8-11,13H2,1H3,(H,27,29)(H3,26,28,30)
InChIKey InChI 1.06 KLSRELDSEJWOAS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN1CCN(C(=O)C1)c2ccc(NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(Cl)cc4Cl
SMILES CACTVS 3.385 CN1CCN(C(=O)C1)c2ccc(NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(Cl)cc4Cl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1CCN(C(=O)C1)c2ccc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(c(n4)N)[N+](=O)[O-]
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(C(=O)C1)c2ccc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(c(n4)N)[N+](=O)[O-]
Chemical Database Mapping
Database Reference ID
PubChem 11548266
ZINC ZINC000064532059
SureChEMBL SCHEMBL14554238
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