9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine

C16H16FIN6O2 — CID 86713738

IUPAC9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESNCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C16H16FIN6O2/c17-16-22-14(20)13-15(23-16)24(3-1-2-19)12(21-13)5-8-4-10-11(6-9(8)18)26-7-25-10/h4,6H,1-3,5,7,19H2,(H2,20,22,23)
InChIKeyAGUHPJCBIBUCNL-UHFFFAOYSA-N
MW470.25 g/mol
LogP1.82
Rot. Bonds5

About 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine

9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (PubChem CID 86713738) has the molecular formula C16H16FIN6O2 and a molecular weight of 470.25 g/mol. Its IUPAC name is 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
PubChem CID86713738
Molecular FormulaC16H16FIN6O2
Molecular Weight470.25 g/mol
Exact Mass470.04
IUPAC Name9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESNCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C16H16FIN6O2/c17-16-22-14(20)13-15(23-16)24(3-1-2-19)12(21-13)5-8-4-10-11(6-9(8)18)26-7-25-10/h4,6H,1-3,5,7,19H2,(H2,20,22,23)
InChIKeyAGUHPJCBIBUCNL-UHFFFAOYSA-N
XLogP1.82
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine
CID 59708820
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
CID 90085117
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide
CID 90072716
9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 130350660
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine
CID 59708851
N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide
CID 90072711
6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate
CID 59708888
4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol
CID 59708860
4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate
CID 25262863
N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 90073087
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
CID 90072979
1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-ol
CID 59708864

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The IUPAC name of 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (CID 86713738) is 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.
What is the SMILES notation for 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The canonical SMILES for 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The InChIKey is AGUHPJCBIBUCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN6O2/c17-16-22-14(20)13-15(23-16)24(3-1-2-19)12(21-13)5-8-4-10-11(6-9(8)18)26-7-25-10/h4,6H,1-3,5,7,19H2,(H2,20,22,23).
What are the key properties of 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine has a molecular weight of 470.25 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 86713738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).