3-(7H-purin-6-yl)aniline

C11H9N5 — CID 71426821

IUPAC3-(7H-purin-6-yl)aniline
SMILESNc1cccc(-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C11H9N5/c12-8-3-1-2-7(4-8)9-10-11(15-5-13-9)16-6-14-10/h1-6H,12H2,(H,13,14,15,16)
InChIKeyPZFBKVWNGJUVMV-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.60
Rot. Bonds1

About 3-(7H-purin-6-yl)aniline

3-(7H-purin-6-yl)aniline (PubChem CID 71426821) has the molecular formula C11H9N5 and a molecular weight of 211.23 g/mol. Its IUPAC name is 3-(7H-purin-6-yl)aniline.

Molecular Properties

Compound Name3-(7H-purin-6-yl)aniline
PubChem CID71426821
Molecular FormulaC11H9N5
Molecular Weight211.23 g/mol
Exact Mass211.09
IUPAC Name3-(7H-purin-6-yl)aniline
SMILESNc1cccc(-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C11H9N5/c12-8-3-1-2-7(4-8)9-10-11(15-5-13-9)16-6-14-10/h1-6H,12H2,(H,13,14,15,16)
InChIKeyPZFBKVWNGJUVMV-UHFFFAOYSA-N
XLogP1.60
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7H-purin-6-yl)aniline?
The IUPAC name of 3-(7H-purin-6-yl)aniline (CID 71426821) is 3-(7H-purin-6-yl)aniline.
What is the SMILES notation for 3-(7H-purin-6-yl)aniline?
The canonical SMILES for 3-(7H-purin-6-yl)aniline is Nc1cccc(-c2ncnc3nc[nH]c23)c1.
What is the InChIKey of 3-(7H-purin-6-yl)aniline?
The InChIKey is PZFBKVWNGJUVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5/c12-8-3-1-2-7(4-8)9-10-11(15-5-13-9)16-6-14-10/h1-6H,12H2,(H,13,14,15,16).
What are the key properties of 3-(7H-purin-6-yl)aniline?
3-(7H-purin-6-yl)aniline has a molecular weight of 211.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7H-purin-6-yl)aniline is sourced from PubChem (CID 71426821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).