N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C22H22N6O2 — CID 121432840

About N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432840) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• PubChem CID: 121432840
• Molecular Formula: C22H22N6O2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.18
• IUPAC Name: N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• SMILES: COCCc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
• InChI: InChI=1S/C22H22N6O2/c1-29-9-7-17-6-5-16(11-23-17)19-13-25-22(28-14-26-27-21(19)28)24-12-15-3-2-4-20-18(15)8-10-30-20/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,25)
• InChIKey: GVZXYFCBILGQCQ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432840) is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The canonical SMILES for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is COCCc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1.

What is the InChIKey of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The InChIKey is GVZXYFCBILGQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-29-9-7-17-6-5-16(11-23-17)19-13-25-22(28-14-26-27-21(19)28)24-12-15-3-2-4-20-18(15)8-10-30-20/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,25).

What are the key properties of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 402.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).