9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine

C24H18N6O2 — CID 25104891

IUPAC9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C24H18N6O2/c31-30(32)20-13-11-19(12-14-20)26-23-21-24(28-22(27-23)18-9-5-2-6-10-18)29(16-25-21)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,27,28)
InChIKeyAQQCBPZYBVKEFU-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.19
Rot. Bonds6

About 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine

9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine (PubChem CID 25104891) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine.

Molecular Properties

Compound Name9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine
PubChem CID25104891
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C24H18N6O2/c31-30(32)20-13-11-19(12-14-20)26-23-21-24(28-22(27-23)18-9-5-2-6-10-18)29(16-25-21)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,27,28)
InChIKeyAQQCBPZYBVKEFU-UHFFFAOYSA-N
XLogP5.19
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine?
The IUPAC name of 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine (CID 25104891) is 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine.
What is the SMILES notation for 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine?
The canonical SMILES for 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine is O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine?
The InChIKey is AQQCBPZYBVKEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2/c31-30(32)20-13-11-19(12-14-20)26-23-21-24(28-22(27-23)18-9-5-2-6-10-18)29(16-25-21)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,27,28).
What are the key properties of 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine?
9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine has a molecular weight of 422.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine is sourced from PubChem (CID 25104891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).