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

C21H21N5O3S — CID 58191451

IUPAC2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cccnc2)c1C(=O)O
InChIInChI=1S/C21H21N5O3S/c1-13-15(11-23-21(24-13)26-8-3-2-4-9-26)18-17(20(28)29)16(12-30-18)25-19(27)14-6-5-7-22-10-14/h5-7,10-12H,2-4,8-9H2,1H3,(H,25,27)(H,28,29)
InChIKeyPXGPEUFDBJFQIY-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.85
Rot. Bonds5

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

2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 58191451) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
PubChem CID58191451
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cccnc2)c1C(=O)O
InChIInChI=1S/C21H21N5O3S/c1-13-15(11-23-21(24-13)26-8-3-2-4-9-26)18-17(20(28)29)16(12-30-18)25-19(27)14-6-5-7-22-10-14/h5-7,10-12H,2-4,8-9H2,1H3,(H,25,27)(H,28,29)
InChIKeyPXGPEUFDBJFQIY-UHFFFAOYSA-N
XLogP3.85
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid (CID 58191451) is 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cccnc2)c1C(=O)O.
What is the InChIKey of 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is PXGPEUFDBJFQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13-15(11-23-21(24-13)26-8-3-2-4-9-26)18-17(20(28)29)16(12-30-18)25-19(27)14-6-5-7-22-10-14/h5-7,10-12H,2-4,8-9H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid?
2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 423.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).