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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Related Compounds

CID 6538962
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CID 448976
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CID 448968
CID 448968
CID 11539274
CID 11539274
CID 11627094
CID 11627094
CID 11661053
CID 11661053
CID 53788948
CID 53788948
CID 25259721
CID 25259721
CID 2155099
CID 2155099
CID 10597689
CID 10597689
CID 44528502
CID 44528502

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).