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

C21H26N4O3 — CID 124981317

IUPAC5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cncc(C(=O)O)c2)nc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C21H26N4O3/c1-13-8-17(15-9-16(19(26)27)11-22-10-15)24-18(23-13)14-6-5-7-25(12-14)20(28)21(2,3)4/h8-11,14H,5-7,12H2,1-4H3,(H,26,27)/t14-/m0/s1
InChIKeyMPIIWAHSLWTGMV-AWEZNQCLSA-N
MW382.46 g/mol
LogP3.30
Rot. Bonds3

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

5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (PubChem CID 124981317) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
PubChem CID124981317
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cncc(C(=O)O)c2)nc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C21H26N4O3/c1-13-8-17(15-9-16(19(26)27)11-22-10-15)24-18(23-13)14-6-5-7-25(12-14)20(28)21(2,3)4/h8-11,14H,5-7,12H2,1-4H3,(H,26,27)/t14-/m0/s1
InChIKeyMPIIWAHSLWTGMV-AWEZNQCLSA-N
XLogP3.30
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120505
4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120422
5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124992100
5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124948268
3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120331
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120354
5-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133765
5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 110120519
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211
5-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110112089
5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120507
[(3R)-3-[4-methyl-6-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 124949743

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (CID 124981317) is 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is Cc1cc(-c2cncc(C(=O)O)c2)nc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1.
What is the InChIKey of 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The InChIKey is MPIIWAHSLWTGMV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13-8-17(15-9-16(19(26)27)11-22-10-15)24-18(23-13)14-6-5-7-25(12-14)20(28)21(2,3)4/h8-11,14H,5-7,12H2,1-4H3,(H,26,27)/t14-/m0/s1.
What are the key properties of 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 124981317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).