dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C28H26N6O8S — CID 168645847

IUPACdimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3ncnc(OC)c3OC)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H26N6O8S/c1-39-23-25(31-15-32-26(23)40-2)33-43(37,38)18-12-10-17(11-13-18)34-22(28(36)42-4)21(27(35)41-3)20(19(14-29)24(34)30)16-8-6-5-7-9-16/h5-13,15,20H,30H2,1-4H3,(H,31,32,33)
InChIKeyBLYKBROZHSRNCK-UHFFFAOYSA-N
MW606.62 g/mol
LogP2.19
Rot. Bonds9

About dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645847) has the molecular formula C28H26N6O8S and a molecular weight of 606.62 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645847
Molecular FormulaC28H26N6O8S
Molecular Weight606.62 g/mol
Exact Mass606.15
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3ncnc(OC)c3OC)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H26N6O8S/c1-39-23-25(31-15-32-26(23)40-2)33-43(37,38)18-12-10-17(11-13-18)34-22(28(36)42-4)21(27(35)41-3)20(19(14-29)24(34)30)16-8-6-5-7-9-16/h5-13,15,20H,30H2,1-4H3,(H,31,32,33)
InChIKeyBLYKBROZHSRNCK-UHFFFAOYSA-N
XLogP2.19
TPSA196.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

dimethyl 6-amino-5-cyano-1-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645843
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-1-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643352
dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645842
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 6-amino-1-[4-[benzyl(methyl)sulfamoyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644150
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645847) is dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3ncnc(OC)c3OC)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is BLYKBROZHSRNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O8S/c1-39-23-25(31-15-32-26(23)40-2)33-43(37,38)18-12-10-17(11-13-18)34-22(28(36)42-4)21(27(35)41-3)20(19(14-29)24(34)30)16-8-6-5-7-9-16/h5-13,15,20H,30H2,1-4H3,(H,31,32,33).
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 606.62 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).