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

C23H30N6O3S — CID 143950080

IUPACethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde
SMILESCC.CNc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O.O=Cc1cnccn1
InChIInChI=1S/C16H20N4O2S.C5H4N2O.C2H6/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;8-4-5-3-6-1-2-7-5;1-2/h8-9,17H,3-7H2,1-2H3,(H,21,22);1-4H;1-2H3
InChIKeyIFTANZPUYVVMII-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.56
Rot. Bonds5

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

ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde (PubChem CID 143950080) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde.

Molecular Properties

Compound Nameethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde
PubChem CID143950080
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Nameethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde
SMILESCC.CNc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O.O=Cc1cnccn1
InChIInChI=1S/C16H20N4O2S.C5H4N2O.C2H6/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;8-4-5-3-6-1-2-7-5;1-2/h8-9,17H,3-7H2,1-2H3,(H,21,22);1-4H;1-2H3
InChIKeyIFTANZPUYVVMII-UHFFFAOYSA-N
XLogP4.56
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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
2-[(1-Methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 46185372
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
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-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 58191451
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 58337791
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 58337813
2-[(3-Methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 58337856
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
CID 67307410

Frequently Asked Questions

What is the IUPAC name of ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde?
The IUPAC name of ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde (CID 143950080) is ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde.
What is the SMILES notation for ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde?
The canonical SMILES for ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde is CC.CNc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O.O=Cc1cnccn1.
What is the InChIKey of ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde?
The InChIKey is IFTANZPUYVVMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.C5H4N2O.C2H6/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;8-4-5-3-6-1-2-7-5;1-2/h8-9,17H,3-7H2,1-2H3,(H,21,22);1-4H;1-2H3.
What are the key properties of ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde?
ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde has a molecular weight of 470.60 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde is sourced from PubChem (CID 143950080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).