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

C20H16F2N6O — CID 121432858

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432858) has the molecular formula C20H16F2N6O and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• PubChem CID: 121432858
• Molecular Formula: C20H16F2N6O
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.14
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• SMILES: Cc1nc(F)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
• InChI: InChI=1S/C20H16F2N6O/c1-11-12(2-5-18(22)26-11)15-9-24-20(28-10-25-27-19(15)28)23-8-14-13-6-7-29-17(13)4-3-16(14)21/h2-5,9-10H,6-8H2,1H3,(H,23,24)
• InChIKey: LWXVRMZBZZZGRX-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432858) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

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

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1nc(F)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.

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

The InChIKey is LWXVRMZBZZZGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O/c1-11-12(2-5-18(22)26-11)15-9-24-20(28-10-25-27-19(15)28)23-8-14-13-6-7-29-17(13)4-3-16(14)21/h2-5,9-10H,6-8H2,1H3,(H,23,24).

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 394.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).