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

C20H20N6O3S — CID 58191213

IUPAC2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cnccn2)c1C(=O)O
InChIInChI=1S/C20H20N6O3S/c1-12-13(9-23-20(24-12)26-7-3-2-4-8-26)17-16(19(28)29)15(11-30-17)25-18(27)14-10-21-5-6-22-14/h5-6,9-11H,2-4,7-8H2,1H3,(H,25,27)(H,28,29)
InChIKeyTYKIKDMNIQTZGB-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.24
Rot. Bonds5

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

2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 58191213) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID58191213
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cnccn2)c1C(=O)O
InChIInChI=1S/C20H20N6O3S/c1-12-13(9-23-20(24-12)26-7-3-2-4-8-26)17-16(19(28)29)15(11-30-17)25-18(27)14-10-21-5-6-22-14/h5-6,9-11H,2-4,7-8H2,1H3,(H,25,27)(H,28,29)
InChIKeyTYKIKDMNIQTZGB-UHFFFAOYSA-N
XLogP3.24
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid (CID 58191213) is 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1scc(NC(=O)c2cnccn2)c1C(=O)O.
What is the InChIKey of 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is TYKIKDMNIQTZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-12-13(9-23-20(24-12)26-7-3-2-4-8-26)17-16(19(28)29)15(11-30-17)25-18(27)14-10-21-5-6-22-14/h5-6,9-11H,2-4,7-8H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 424.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).