[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate

C22H23FIN7O5S — CID 25263032

IUPAC[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(OS(N)(=O)=O)CC1
InChIInChI=1S/C22H23FIN7O5S/c23-22-28-20(25)19-21(29-22)31(6-2-1-5-30-7-3-14(4-8-30)36-37(26,32)33)18(27-19)10-13-9-16-17(11-15(13)24)35-12-34-16/h9,11,14H,3-8,10,12H2,(H2,25,28,29)(H2,26,32,33)
InChIKeyYICZDPVMXYLVDG-UHFFFAOYSA-N
MW643.44 g/mol
LogP1.16
Rot. Bonds6

About [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate

[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate (PubChem CID 25263032) has the molecular formula C22H23FIN7O5S and a molecular weight of 643.44 g/mol. Its IUPAC name is [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate.

Molecular Properties

Compound Name[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate
PubChem CID25263032
Molecular FormulaC22H23FIN7O5S
Molecular Weight643.44 g/mol
Exact Mass643.05
IUPAC Name[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(OS(N)(=O)=O)CC1
InChIInChI=1S/C22H23FIN7O5S/c23-22-28-20(25)19-21(29-22)31(6-2-1-5-30-7-3-14(4-8-30)36-37(26,32)33)18(27-19)10-13-9-16-17(11-15(13)24)35-12-34-16/h9,11,14H,3-8,10,12H2,(H2,25,28,29)(H2,26,32,33)
InChIKeyYICZDPVMXYLVDG-UHFFFAOYSA-N
XLogP1.16
TPSA160.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate?
The IUPAC name of [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate (CID 25263032) is [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate.
What is the SMILES notation for [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate?
The canonical SMILES for [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(OS(N)(=O)=O)CC1.
What is the InChIKey of [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate?
The InChIKey is YICZDPVMXYLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FIN7O5S/c23-22-28-20(25)19-21(29-22)31(6-2-1-5-30-7-3-14(4-8-30)36-37(26,32)33)18(27-19)10-13-9-16-17(11-15(13)24)35-12-34-16/h9,11,14H,3-8,10,12H2,(H2,25,28,29)(H2,26,32,33).
What are the key properties of [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate?
[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate has a molecular weight of 643.44 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-yl] sulfamate is sourced from PubChem (CID 25263032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).