2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol

C22H27FIN7O3 — CID 146676694

IUPAC2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCN(CCO)CC1
InChIInChI=1S/C22H27FIN7O3/c23-22-27-20(25)19-21(28-22)31(3-1-2-29-4-6-30(7-5-29)8-9-32)18(26-19)11-14-10-16-17(12-15(14)24)34-13-33-16/h10,12,32H,1-9,11,13H2,(H2,25,27,28)
InChIKeyWACFVUKKCVLSNG-UHFFFAOYSA-N
MW583.41 g/mol
LogP1.47
Rot. Bonds8

About 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol

2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol (PubChem CID 146676694) has the molecular formula C22H27FIN7O3 and a molecular weight of 583.41 g/mol. Its IUPAC name is 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol
PubChem CID146676694
Molecular FormulaC22H27FIN7O3
Molecular Weight583.41 g/mol
Exact Mass583.12
IUPAC Name2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCN(CCO)CC1
InChIInChI=1S/C22H27FIN7O3/c23-22-27-20(25)19-21(28-22)31(3-1-2-29-4-6-30(7-5-29)8-9-32)18(26-19)11-14-10-16-17(12-15(14)24)34-13-33-16/h10,12,32H,1-9,11,13H2,(H2,25,27,28)
InChIKeyWACFVUKKCVLSNG-UHFFFAOYSA-N
XLogP1.47
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol (CID 146676694) is 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol?
The InChIKey is WACFVUKKCVLSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FIN7O3/c23-22-27-20(25)19-21(28-22)31(3-1-2-29-4-6-30(7-5-29)8-9-32)18(26-19)11-14-10-16-17(12-15(14)24)34-13-33-16/h10,12,32H,1-9,11,13H2,(H2,25,27,28).
What are the key properties of 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol?
2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol has a molecular weight of 583.41 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 146676694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).