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

C22H22FIN6O3 — CID 59708864

IUPAC1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-ol
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(O)CC1
InChIInChI=1S/C22H22FIN6O3/c23-22-27-20(25)19-21(28-22)30(6-2-1-5-29-7-3-14(31)4-8-29)18(26-19)10-13-9-16-17(11-15(13)24)33-12-32-16/h9,11,14,31H,3-8,10,12H2,(H2,25,27,28)
InChIKeyFAJRIQWRVSRRHR-UHFFFAOYSA-N
MW564.36 g/mol
LogP1.93
Rot. Bonds4

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

1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-ol (PubChem CID 59708864) has the molecular formula C22H22FIN6O3 and a molecular weight of 564.36 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-ol.

Molecular Properties

Compound Name1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-ol
PubChem CID59708864
Molecular FormulaC22H22FIN6O3
Molecular Weight564.36 g/mol
Exact Mass564.08
IUPAC Name1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-ol
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(O)CC1
InChIInChI=1S/C22H22FIN6O3/c23-22-27-20(25)19-21(28-22)30(6-2-1-5-29-7-3-14(31)4-8-29)18(26-19)10-13-9-16-17(11-15(13)24)33-12-32-16/h9,11,14,31H,3-8,10,12H2,(H2,25,27,28)
InChIKeyFAJRIQWRVSRRHR-UHFFFAOYSA-N
XLogP1.93
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-ol?
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-ol (CID 59708864) is 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-ol.
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-ol?
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-ol is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(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-ol?
The InChIKey is FAJRIQWRVSRRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FIN6O3/c23-22-27-20(25)19-21(28-22)30(6-2-1-5-29-7-3-14(31)4-8-29)18(26-19)10-13-9-16-17(11-15(13)24)33-12-32-16/h9,11,14,31H,3-8,10,12H2,(H2,25,27,28).
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-ol?
1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-ol has a molecular weight of 564.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-ol is sourced from PubChem (CID 59708864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).