3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine

C₁₉H₂₀N₈O₂ — CID 90390367

About 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine

3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 90390367) has the molecular formula C₁₉H₂₀N₈O₂ and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine
• PubChem CID: 90390367
• Molecular Formula: C₁₉H₂₀N₈O₂
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.17
• IUPAC Name: 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine
• SMILES: COCCOc1ccc(-n2nnc3cnc(NCc4cnc(C)cn4)nc32)cc1
• InChI: InChI=1S/C19H20N8O2/c1-13-9-21-14(10-20-13)11-22-19-23-12-17-18(24-19)27(26-25-17)15-3-5-16(6-4-15)29-8-7-28-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23,24)
• InChIKey: WRPFFULJQGONMB-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine?

The IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 90390367) is 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine.

What is the SMILES notation for 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine?

The canonical SMILES for 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine is COCCOc1ccc(-n2nnc3cnc(NCc4cnc(C)cn4)nc32)cc1.

What is the InChIKey of 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine?

The InChIKey is WRPFFULJQGONMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-13-9-21-14(10-20-13)11-22-19-23-12-17-18(24-19)27(26-25-17)15-3-5-16(6-4-15)29-8-7-28-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23,24).

What are the key properties of 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine?

3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 392.42 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 90390367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90390367 — identifiers, structure, computed properties (public domain)

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