4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

C25H26N8O3 — CID 137440475

About 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 137440475) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
• PubChem CID: 137440475
• Molecular Formula: C25H26N8O3
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.21
• IUPAC Name: 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
• SMILES: CC1CN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1C(=O)O
• InChI: InChI=1S/C25H26N8O3/c1-16-14-31(8-9-32(16)25(34)35)22-6-5-18(11-26-22)20-13-28-24(33-15-29-30-23(20)33)27-12-17-3-2-4-21-19(17)7-10-36-21/h2-6,11,13,15-16H,7-10,12,14H2,1H3,(H,27,28)(H,34,35)
• InChIKey: FIZQWILETHPZRR-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (CID 137440475) is 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1C(=O)O.

What is the InChIKey of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?

The InChIKey is FIZQWILETHPZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-16-14-31(8-9-32(16)25(34)35)22-6-5-18(11-26-22)20-13-28-24(33-15-29-30-23(20)33)27-12-17-3-2-4-21-19(17)7-10-36-21/h2-6,11,13,15-16H,7-10,12,14H2,1H3,(H,27,28)(H,34,35).

What are the key properties of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?

4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 486.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 137440475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).