2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine

C17H16N8O2 — CID 142762247

IUPAC2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine
SMILESCc1cc(C)n(-c2ncc3nc(Nc4ccc([N+](=O)[O-])cc4)n(C)c3n2)n1
InChIInChI=1S/C17H16N8O2/c1-10-8-11(2)24(22-10)16-18-9-14-15(21-16)23(3)17(20-14)19-12-4-6-13(7-5-12)25(26)27/h4-9H,1-3H3,(H,19,20)
InChIKeyIQQJHEWJDUYJCL-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.82
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine

2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine (PubChem CID 142762247) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine
PubChem CID142762247
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine
SMILESCc1cc(C)n(-c2ncc3nc(Nc4ccc([N+](=O)[O-])cc4)n(C)c3n2)n1
InChIInChI=1S/C17H16N8O2/c1-10-8-11(2)24(22-10)16-18-9-14-15(21-16)23(3)17(20-14)19-12-4-6-13(7-5-12)25(26)27/h4-9H,1-3H3,(H,19,20)
InChIKeyIQQJHEWJDUYJCL-UHFFFAOYSA-N
XLogP2.82
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine (CID 142762247) is 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine is Cc1cc(C)n(-c2ncc3nc(Nc4ccc([N+](=O)[O-])cc4)n(C)c3n2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine?
The InChIKey is IQQJHEWJDUYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2/c1-10-8-11(2)24(22-10)16-18-9-14-15(21-16)23(3)17(20-14)19-12-4-6-13(7-5-12)25(26)27/h4-9H,1-3H3,(H,19,20).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine?
2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine has a molecular weight of 364.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine is sourced from PubChem (CID 142762247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).