2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid

C16H20N4O2S — CID 143950075

IUPAC2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCNc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O
InChIInChI=1S/C16H20N4O2S/c1-10-11(12-9-23-14(17-2)13(12)15(21)22)8-18-16(19-10)20-6-4-3-5-7-20/h8-9,17H,3-7H2,1-2H3,(H,21,22)
InChIKeyXQRBAOVHNPZEHP-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.24
Rot. Bonds4

About 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid

2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (PubChem CID 143950075) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
PubChem CID143950075
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCNc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O
InChIInChI=1S/C16H20N4O2S/c1-10-11(12-9-23-14(17-2)13(12)15(21)22)8-18-16(19-10)20-6-4-3-5-7-20/h8-9,17H,3-7H2,1-2H3,(H,21,22)
InChIKeyXQRBAOVHNPZEHP-UHFFFAOYSA-N
XLogP3.24
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-Fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 46184845
4-[(3-Fluorobenzoyl)amino]-2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 68393734
2-(5-Fluoropyrimidin-2-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 113432102
4-(2,4-Dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 143950052
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 46185366
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 46185620
4-Pyrazin-2-yl-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 46185624
2-[(5-Chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 46185625
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 46185881
2-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58191213
2-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 58191276
2-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191437

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (CID 143950075) is 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is CNc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O.
What is the InChIKey of 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The InChIKey is XQRBAOVHNPZEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-11(12-9-23-14(17-2)13(12)15(21)22)8-18-16(19-10)20-6-4-3-5-7-20/h8-9,17H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 143950075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).