5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid

C18H23N5O4S — CID 124992100

IUPAC5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cncc(C(=O)O)c2)nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1
InChIInChI=1S/C18H23N5O4S/c1-12-7-16(14-8-15(18(24)25)10-19-9-14)21-17(20-12)13-5-4-6-23(11-13)28(26,27)22(2)3/h7-10,13H,4-6,11H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyPNYZTPOHDWGOHY-ZDUSSCGKSA-N
MW405.48 g/mol
LogP1.53
Rot. Bonds5

About 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid

5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (PubChem CID 124992100) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
PubChem CID124992100
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cncc(C(=O)O)c2)nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1
InChIInChI=1S/C18H23N5O4S/c1-12-7-16(14-8-15(18(24)25)10-19-9-14)21-17(20-12)13-5-4-6-23(11-13)28(26,27)22(2)3/h7-10,13H,4-6,11H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyPNYZTPOHDWGOHY-ZDUSSCGKSA-N
XLogP1.53
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124948268
5-[6-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 124940879
5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124981317
3-(4-chloro-6-methylpyrimidin-2-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 175662645
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120298
5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120505
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211
N,N-dimethyl-3-(6-methylpyrazin-2-yl)piperidine-1-sulfonamide
CID 110257001
5-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125005344
5-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133765
5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133790
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]-2-pyridinyl]benzamide
CID 110249555

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (CID 124992100) is 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is Cc1cc(-c2cncc(C(=O)O)c2)nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1.
What is the InChIKey of 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The InChIKey is PNYZTPOHDWGOHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-12-7-16(14-8-15(18(24)25)10-19-9-14)21-17(20-12)13-5-4-6-23(11-13)28(26,27)22(2)3/h7-10,13H,4-6,11H2,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 124992100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).