4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine

C24H20N6 — CID 25104892

IUPAC4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C24H20N6/c25-19-11-13-20(14-12-19)27-23-21-24(29-22(28-23)18-9-5-2-6-10-18)30(16-26-21)15-17-7-3-1-4-8-17/h1-14,16H,15,25H2,(H,27,28,29)
InChIKeyRVUVWWRSIWGIQQ-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.87
Rot. Bonds5

About 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine

4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine (PubChem CID 25104892) has the molecular formula C24H20N6 and a molecular weight of 392.47 g/mol. Its IUPAC name is 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine
PubChem CID25104892
Molecular FormulaC24H20N6
Molecular Weight392.47 g/mol
Exact Mass392.17
IUPAC Name4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C24H20N6/c25-19-11-13-20(14-12-19)27-23-21-24(29-22(28-23)18-9-5-2-6-10-18)30(16-26-21)15-17-7-3-1-4-8-17/h1-14,16H,15,25H2,(H,27,28,29)
InChIKeyRVUVWWRSIWGIQQ-UHFFFAOYSA-N
XLogP4.87
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine (CID 25104892) is 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine is Nc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine?
The InChIKey is RVUVWWRSIWGIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6/c25-19-11-13-20(14-12-19)27-23-21-24(29-22(28-23)18-9-5-2-6-10-18)30(16-26-21)15-17-7-3-1-4-8-17/h1-14,16H,15,25H2,(H,27,28,29).
What are the key properties of 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine?
4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine has a molecular weight of 392.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine is sourced from PubChem (CID 25104892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).