5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid

C17H21N5O4S — CID 110133790

IUPAC5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CCC(Cc2cc(-c3cncc(C(=O)O)c3)ncn2)C1
InChIInChI=1S/C17H21N5O4S/c1-21(2)27(25,26)22-4-3-12(10-22)5-15-7-16(20-11-19-15)13-6-14(17(23)24)9-18-8-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,24)
InChIKeyKQEUFRGPEUQDDY-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.91
Rot. Bonds6

About 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid

5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid (PubChem CID 110133790) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
PubChem CID110133790
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CCC(Cc2cc(-c3cncc(C(=O)O)c3)ncn2)C1
InChIInChI=1S/C17H21N5O4S/c1-21(2)27(25,26)22-4-3-12(10-22)5-15-7-16(20-11-19-15)13-6-14(17(23)24)9-18-8-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,24)
InChIKeyKQEUFRGPEUQDDY-UHFFFAOYSA-N
XLogP0.91
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid (CID 110133790) is 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid is CN(C)S(=O)(=O)N1CCC(Cc2cc(-c3cncc(C(=O)O)c3)ncn2)C1.
What is the InChIKey of 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid?
The InChIKey is KQEUFRGPEUQDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-21(2)27(25,26)22-4-3-12(10-22)5-15-7-16(20-11-19-15)13-6-14(17(23)24)9-18-8-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,24).
What are the key properties of 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid?
5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110133790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).