Structural Complex
Chemical ID: A1L6C
IUPAC Name: 7-[2-azanyl-3,5-bis(chloranyl)-6-fluoranyl-phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1cc(N2CCNCC2)c2ccc(-c3ccccc3)nc2n1-c1cccnc1
InChI: InChI=1S/C23H21N5O/c29-22-15-21(27-13-11-24-12-14-27)19-8-9-20(17-5-2-1-3-6-17)26-23(19)28(22)18-7-4-10-25-16-18/h1-10,15-16,24H,11-14H2
InChI Key: ZQIKIIDEXWLVEZ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H27 Cl3 F N7 O2
Molecular weight: 654.949
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 7-[2-azanyl-3,5-bis(chloranyl)-6-fluoranyl-phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H27Cl3FN7O2/c1-5-22(43)40-8-10-41(11-9-40)29-17-12-21(34)27(23-24(35)19(32)13-20(33)25(23)37)39-30(17)42(31(44)18(29)14-36)28-16(4)6-7-38-26(28)15(2)3/h5-7,12-13,15H,1,8-11,37H2,2-4H3
InChIKey InChI 1.06 IBNSEKBMYPAXNN-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(Cl)cc(Cl)c5F)C#N
SMILES CACTVS 3.385 CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(Cl)cc(Cl)c5F)C#N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(cc(c4F)Cl)Cl)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(cc(c4F)Cl)Cl)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C
Chemical Database Mapping
Database Reference ID
PubChem 156785232
Feedback Form
Name
Email
Institute
Feedback