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

C14H11FIN5O2 — CID 59708851

IUPAC2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine
SMILESCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C14H11FIN5O2/c1-21-10(18-11-12(17)19-14(15)20-13(11)21)3-6-2-8-9(4-7(6)16)23-5-22-8/h2,4H,3,5H2,1H3,(H2,17,19,20)
InChIKeyYHPZBDSHAAVENX-UHFFFAOYSA-N
MW427.18 g/mol
LogP2.01
Rot. Bonds2

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

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine (PubChem CID 59708851) has the molecular formula C14H11FIN5O2 and a molecular weight of 427.18 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine
PubChem CID59708851
Molecular FormulaC14H11FIN5O2
Molecular Weight427.18 g/mol
Exact Mass426.99
IUPAC Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine
SMILESCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C14H11FIN5O2/c1-21-10(18-11-12(17)19-14(15)20-13(11)21)3-6-2-8-9(4-7(6)16)23-5-22-8/h2,4H,3,5H2,1H3,(H2,17,19,20)
InChIKeyYHPZBDSHAAVENX-UHFFFAOYSA-N
XLogP2.01
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 86713738
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
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
CID 90072979
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
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
N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 90073087
6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate
CID 59708888
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
4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethoxy]butyl sulfamate
CID 25262863

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine?
The IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine (CID 59708851) is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine.
What is the SMILES notation for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine?
The canonical SMILES for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine is Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine?
The InChIKey is YHPZBDSHAAVENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FIN5O2/c1-21-10(18-11-12(17)19-14(15)20-13(11)21)3-6-2-8-9(4-7(6)16)23-5-22-8/h2,4H,3,5H2,1H3,(H2,17,19,20).
What are the key properties of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine?
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine has a molecular weight of 427.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-methylpurin-6-amine is sourced from PubChem (CID 59708851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).