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

C19H20N8 — CID 175967432

IUPAC9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine
SMILESCc1cccc(C=NNc2ncnc3c2nc(C)n3-c2cc(C)n(C)n2)c1
InChIInChI=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)
InChIKeyWOJCNXJYYKCGKD-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.92
Rot. Bonds4

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 Name9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine
PubChem CID175967432
Molecular FormulaC19H20N8
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name9-(1,5-dimethylpyrazol-3-yl)-8-methyl-N-[(3-methylphenyl)methylideneamino]purin-6-amine
SMILESCc1cccc(C=NNc2ncnc3c2nc(C)n3-c2cc(C)n(C)n2)c1
InChIInChI=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)
InChIKeyWOJCNXJYYKCGKD-UHFFFAOYSA-N
XLogP2.92
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).