9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine

C₁₉H₂₀N₈ — CID 175967432

About 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine

9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine (PubChem CID 175967432) has the molecular formula C₁₉H₂₀N₈ and a molecular weight of 360.43 g/mol. Its IUPAC name is 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine.

Molecular Properties

• Compound Name: 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine
• PubChem CID: 175967432
• Molecular Formula: C₁₉H₂₀N₈
• Molecular Weight: 360.43 g/mol
• Exact Mass: 360.18
• IUPAC Name: 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine
• SMILES: Cc1cccc(C=NNc2ncnc3c2nc(C)n3-c2cc(C)n(C)n2)c1
• InChI: InChI=1S/C19H20N8/c1-12-6-5-7-15(8-12)10-22-24-18-17-19(21-11-20-18)27(14(3)23-17)16-9-13(2)26(4)25-16/h5-11H,1-4H3,(H,20,21,24)
• InChIKey: WOJCNXJYYKCGKD-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.43
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine?

The IUPAC name of 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine (CID 175967432) is 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine.

What is the SMILES notation for 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine?

The canonical SMILES for 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine is Cc1cccc(C=NNc2ncnc3c2nc(C)n3-c2cc(C)n(C)n2)c1.

What is the InChIKey of 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine?

The InChIKey is WOJCNXJYYKCGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8/c1-12-6-5-7-15(8-12)10-22-24-18-17-19(21-11-20-18)27(14(3)23-17)16-9-13(2)26(4)25-16/h5-11H,1-4H3,(H,20,21,24).

What are the key properties of 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine?

9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine has a molecular weight of 360.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine is sourced from PubChem (CID 175967432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175967432 — identifiers, structure, computed properties (public domain)

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