N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C₂₀H₁₈FN₇O — CID 162658383

About N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 162658383) has the molecular formula C₂₀H₁₈FN₇O and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• PubChem CID: 162658383
• Molecular Formula: C₂₀H₁₈FN₇O
• Molecular Weight: 391.41 g/mol
• Exact Mass: 391.16
• IUPAC Name: N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• SMILES: Cc1ncccc1-c1cnc(NCc2c(F)cc(N)c3c2CCO3)n2cnnc12
• InChI: InChI=1S/C20H18FN7O/c1-11-12(3-2-5-23-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-4-6-29-18(13)17(22)7-16(14)21/h2-3,5,7,9-10H,4,6,8,22H2,1H3,(H,24,25)
• InChIKey: ZNWQTGPXZCEXRZ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 103.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.41
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The IUPAC name of N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 162658383) is N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

What is the SMILES notation for N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The canonical SMILES for N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1ncccc1-c1cnc(NCc2c(F)cc(N)c3c2CCO3)n2cnnc12.

What is the InChIKey of N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The InChIKey is ZNWQTGPXZCEXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-11-12(3-2-5-23-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-4-6-29-18(13)17(22)7-16(14)21/h2-3,5,7,9-10H,4,6,8,22H2,1H3,(H,24,25).

What are the key properties of N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 391.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 162658383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162658383 — identifiers, structure, computed properties (public domain)

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