8-(5-amino-2-chlorophenyl)-7H-purin-6-amine

C11H9ClN6 — CID 114607833

IUPAC8-(5-amino-2-chlorophenyl)-7H-purin-6-amine
SMILESNc1ccc(Cl)c(-c2nc3ncnc(N)c3[nH]2)c1
InChIInChI=1S/C11H9ClN6/c12-7-2-1-5(13)3-6(7)10-17-8-9(14)15-4-16-11(8)18-10/h1-4H,13H2,(H3,14,15,16,17,18)
InChIKeyXWHGDBUCLLWMRO-UHFFFAOYSA-N
MW260.69 g/mol
LogP1.84
Rot. Bonds1

About 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine

8-(5-amino-2-chlorophenyl)-7H-purin-6-amine (PubChem CID 114607833) has the molecular formula C11H9ClN6 and a molecular weight of 260.69 g/mol. Its IUPAC name is 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name8-(5-amino-2-chlorophenyl)-7H-purin-6-amine
PubChem CID114607833
Molecular FormulaC11H9ClN6
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name8-(5-amino-2-chlorophenyl)-7H-purin-6-amine
SMILESNc1ccc(Cl)c(-c2nc3ncnc(N)c3[nH]2)c1
InChIInChI=1S/C11H9ClN6/c12-7-2-1-5(13)3-6(7)10-17-8-9(14)15-4-16-11(8)18-10/h1-4H,13H2,(H3,14,15,16,17,18)
InChIKeyXWHGDBUCLLWMRO-UHFFFAOYSA-N
XLogP1.84
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2-amino-5-chlorophenyl)-7H-purin-6-amine
CID 114607883
8-(3-bromo-2-chlorophenyl)-7H-purin-6-amine
CID 114608330
8-(5-chlorothiophen-2-yl)-7H-purin-6-amine
CID 114608421
2-(6-amino-7H-purin-8-yl)-5-bromophenol
CID 137003589
8-(3,5-dimethylphenyl)-7H-purin-6-amine
CID 114608308
8-(2-bromofuran-3-yl)-7H-purin-6-amine
CID 106854955
8-(5-chlorofuran-2-yl)-7H-purin-6-amine
CID 106688338
8-pyren-1-yl-7H-purin-6-amine
CID 16732486
8-(2-ethylphenyl)-7H-purin-6-amine
CID 114608258
8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608201
8-quinolin-8-yl-7H-purin-6-amine
CID 114608195
8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608257

Frequently Asked Questions

What is the IUPAC name of 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine?
The IUPAC name of 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine (CID 114607833) is 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine.
What is the SMILES notation for 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine?
The canonical SMILES for 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine is Nc1ccc(Cl)c(-c2nc3ncnc(N)c3[nH]2)c1.
What is the InChIKey of 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine?
The InChIKey is XWHGDBUCLLWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6/c12-7-2-1-5(13)3-6(7)10-17-8-9(14)15-4-16-11(8)18-10/h1-4H,13H2,(H3,14,15,16,17,18).
What are the key properties of 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine?
8-(5-amino-2-chlorophenyl)-7H-purin-6-amine has a molecular weight of 260.69 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-amino-2-chlorophenyl)-7H-purin-6-amine is sourced from PubChem (CID 114607833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).