6-[(3-iodophenyl)methoxy]-7H-purin-2-amine

C12H10IN5O — CID 11530724

IUPAC6-[(3-iodophenyl)methoxy]-7H-purin-2-amine
SMILESNc1nc(OCc2cccc(I)c2)c2[nH]cnc2n1
InChIInChI=1S/C12H10IN5O/c13-8-3-1-2-7(4-8)5-19-11-9-10(16-6-15-9)17-12(14)18-11/h1-4,6H,5H2,(H3,14,15,16,17,18)
InChIKeyIRRAGWYGQHFFCC-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.12
Rot. Bonds3

About 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine

6-[(3-iodophenyl)methoxy]-7H-purin-2-amine (PubChem CID 11530724) has the molecular formula C12H10IN5O and a molecular weight of 367.15 g/mol. Its IUPAC name is 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[(3-iodophenyl)methoxy]-7H-purin-2-amine
PubChem CID11530724
Molecular FormulaC12H10IN5O
Molecular Weight367.15 g/mol
Exact Mass366.99
IUPAC Name6-[(3-iodophenyl)methoxy]-7H-purin-2-amine
SMILESNc1nc(OCc2cccc(I)c2)c2[nH]cnc2n1
InChIInChI=1S/C12H10IN5O/c13-8-3-1-2-7(4-8)5-19-11-9-10(16-6-15-9)17-12(14)18-11/h1-4,6H,5H2,(H3,14,15,16,17,18)
InChIKeyIRRAGWYGQHFFCC-UHFFFAOYSA-N
XLogP2.12
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine?
The IUPAC name of 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine (CID 11530724) is 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine.
What is the SMILES notation for 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine?
The canonical SMILES for 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine is Nc1nc(OCc2cccc(I)c2)c2[nH]cnc2n1.
What is the InChIKey of 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine?
The InChIKey is IRRAGWYGQHFFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN5O/c13-8-3-1-2-7(4-8)5-19-11-9-10(16-6-15-9)17-12(14)18-11/h1-4,6H,5H2,(H3,14,15,16,17,18).
What are the key properties of 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine?
6-[(3-iodophenyl)methoxy]-7H-purin-2-amine has a molecular weight of 367.15 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-iodophenyl)methoxy]-7H-purin-2-amine is sourced from PubChem (CID 11530724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).