9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine

C17H20IN5O — CID 11676469

IUPAC9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine
SMILESCCCCn1c(Cc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C17H20IN5O/c1-3-4-7-23-14(22-15-16(19)20-10-21-17(15)23)9-11-8-12(24-2)5-6-13(11)18/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,21)
InChIKeyCSSBEHMUMWBFOC-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.41
Rot. Bonds6

About 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine

9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine (PubChem CID 11676469) has the molecular formula C17H20IN5O and a molecular weight of 437.29 g/mol. Its IUPAC name is 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine
PubChem CID11676469
Molecular FormulaC17H20IN5O
Molecular Weight437.29 g/mol
Exact Mass437.07
IUPAC Name9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine
SMILESCCCCn1c(Cc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C17H20IN5O/c1-3-4-7-23-14(22-15-16(19)20-10-21-17(15)23)9-11-8-12(24-2)5-6-13(11)18/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,21)
InChIKeyCSSBEHMUMWBFOC-UHFFFAOYSA-N
XLogP3.41
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine (CID 11676469) is 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine is CCCCn1c(Cc2cc(OC)ccc2I)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is CSSBEHMUMWBFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN5O/c1-3-4-7-23-14(22-15-16(19)20-10-21-17(15)23)9-11-8-12(24-2)5-6-13(11)18/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,20,21).
What are the key properties of 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine?
9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 437.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-[(2-iodo-5-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 11676469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).