2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine

C18H20FIN6O2 — CID 90085117

IUPAC2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
SMILESCNCCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H20FIN6O2/c1-22-4-2-3-5-26-14(23-15-16(21)24-18(19)25-17(15)26)7-10-6-12-13(8-11(10)20)28-9-27-12/h6,8,22H,2-5,7,9H2,1H3,(H2,21,24,25)
InChIKeyASTSGOJXBSISRG-UHFFFAOYSA-N
MW498.30 g/mol
LogP2.47
Rot. Bonds7

About 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine (PubChem CID 90085117) has the molecular formula C18H20FIN6O2 and a molecular weight of 498.30 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
PubChem CID90085117
Molecular FormulaC18H20FIN6O2
Molecular Weight498.30 g/mol
Exact Mass498.07
IUPAC Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
SMILESCNCCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H20FIN6O2/c1-22-4-2-3-5-26-14(23-15-16(21)24-18(19)25-17(15)26)7-10-6-12-13(8-11(10)20)28-9-27-12/h6,8,22H,2-5,7,9H2,1H3,(H2,21,24,25)
InChIKeyASTSGOJXBSISRG-UHFFFAOYSA-N
XLogP2.47
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine
CID 59708820
9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 86713738
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide
CID 90072716
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
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
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
CID 90072979
6-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]hexan-2-yl sulfamate
CID 59708888
N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 90073087
9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 121353193
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
2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 126656104

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine (CID 90085117) is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine is CNCCCCn1c(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-[4-(methylamino)butyl]purin-6-amine?
The InChIKey is ASTSGOJXBSISRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FIN6O2/c1-22-4-2-3-5-26-14(23-15-16(21)24-18(19)25-17(15)26)7-10-6-12-13(8-11(10)20)28-9-27-12/h6,8,22H,2-5,7,9H2,1H3,(H2,21,24,25).
What are the key properties of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine?
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine has a molecular weight of 498.30 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine is sourced from PubChem (CID 90085117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).