1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C19H27N7O2 — CID 95210088

About 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95210088) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
• PubChem CID: 95210088
• Molecular Formula: C19H27N7O2
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.22
• IUPAC Name: 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
• SMILES: CCc1cc(N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)nc(N2CCCC2)n1
• InChI: InChI=1S/C19H27N7O2/c1-2-15-10-17(21-19(20-15)24-7-3-4-8-24)25-9-5-6-14(11-25)12-26-13-16(18(27)28)22-23-26/h10,13-14H,2-9,11-12H2,1H3,(H,27,28)/t14-/m1/s1
• InChIKey: SFDBAUVIPNUYHW-CQSZACIVSA-N
• XLogP: 1.85
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?

The IUPAC name of 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95210088) is 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?

The canonical SMILES for 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is CCc1cc(N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)nc(N2CCCC2)n1.

What is the InChIKey of 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?

The InChIKey is SFDBAUVIPNUYHW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-2-15-10-17(21-19(20-15)24-7-3-4-8-24)25-9-5-6-14(11-25)12-26-13-16(18(27)28)22-23-26/h10,13-14H,2-9,11-12H2,1H3,(H,27,28)/t14-/m1/s1.

What are the key properties of 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?

1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95210088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).