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

C20H20N6O3S — CID 46185881

IUPAC4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cncnc2)c1C(=O)O
InChIInChI=1S/C20H20N6O3S/c1-12-14(9-23-20(24-12)26-5-3-2-4-6-26)15-10-30-18(16(15)19(28)29)25-17(27)13-7-21-11-22-8-13/h7-11H,2-6H2,1H3,(H,25,27)(H,28,29)
InChIKeyXCZZBMJDLCWSRA-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.24
Rot. Bonds5

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

4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 46185881) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
PubChem CID46185881
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cncnc2)c1C(=O)O
InChIInChI=1S/C20H20N6O3S/c1-12-14(9-23-20(24-12)26-5-3-2-4-6-26)15-10-30-18(16(15)19(28)29)25-17(27)13-7-21-11-22-8-13/h7-11H,2-6H2,1H3,(H,25,27)(H,28,29)
InChIKeyXCZZBMJDLCWSRA-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 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid (CID 46185881) is 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cncnc2)c1C(=O)O.
What is the InChIKey of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is XCZZBMJDLCWSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-12-14(9-23-20(24-12)26-5-3-2-4-6-26)15-10-30-18(16(15)19(28)29)25-17(27)13-7-21-11-22-8-13/h7-11H,2-6H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid?
4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-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 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 46185881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).