Structural Complex
Chemical ID: A1B1U
IUPAC Name: (6M)-6-(2-chloro-4-methoxyphenyl)-8-methyl-2-[3-(piperazine-1-sulfonyl)anilino]pyrido[2,3-d]pyrimidin-7(8H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]c2nc(Nc3cccc(S(=O)(=O)N4CCNCC4)c3)ncc2cc1-c1ccccc1
InChI: InChI=1S/C23H22N6O3S/c30-22-20(16-5-2-1-3-6-16)13-17-15-25-23(28-21(17)27-22)26-18-7-4-8-19(14-18)33(31,32)29-11-9-24-10-12-29/h1-8,13-15,24H,9-12H2,(H2,25,26,27,28,30)
InChI Key: RIEDVTWOINHZOB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H25 Cl N6 O4 S
Molecular weight: 541.022
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 (6M)-6-(2-chloro-4-methoxyphenyl)-8-methyl-2-[3-(piperazine-1-sulfonyl)anilino]pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 3.1.0.0 6-(2-chloranyl-4-methoxy-phenyl)-8-methyl-2-[(3-piperazin-1-ylsulfonylphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=S(=O)(c1cc(Nc2nc3N(C)C(=O)C(=Cc3cn2)c2ccc(OC)cc2Cl)ccc1)N1CCNCC1
InChI InChI 1.06 InChI=1S/C25H25ClN6O4S/c1-31-23-16(12-21(24(31)33)20-7-6-18(36-2)14-22(20)26)15-28-25(30-23)29-17-4-3-5-19(13-17)37(34,35)32-10-8-27-9-11-32/h3-7,12-15,27H,8-11H2,1-2H3,(H,28,29,30)
InChIKey InChI 1.06 PYFNDUMPFPAFQJ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(c(Cl)c1)C2=Cc3cnc(Nc4cccc(c4)[S](=O)(=O)N5CCNCC5)nc3N(C)C2=O
SMILES CACTVS 3.385 COc1ccc(c(Cl)c1)C2=Cc3cnc(Nc4cccc(c4)[S](=O)(=O)N5CCNCC5)nc3N(C)C2=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN1c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N4CCNCC4)C=C(C1=O)c5ccc(cc5Cl)OC
SMILES OpenEye OEToolkits 3.1.0.0 CN1c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N4CCNCC4)C=C(C1=O)c5ccc(cc5Cl)OC
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