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

C21H24FIN6O2 — CID 146676691

IUPAC2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCCCC1
InChIInChI=1S/C21H24FIN6O2/c22-21-26-19(24)18-20(27-21)29(8-4-7-28-5-2-1-3-6-28)17(25-18)10-13-9-15-16(11-14(13)23)31-12-30-15/h9,11H,1-8,10,12H2,(H2,24,26,27)
InChIKeyMYDLNKXUIHYVPU-UHFFFAOYSA-N
MW538.37 g/mol
LogP3.35
Rot. Bonds6

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

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine (PubChem CID 146676691) has the molecular formula C21H24FIN6O2 and a molecular weight of 538.37 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine
PubChem CID146676691
Molecular FormulaC21H24FIN6O2
Molecular Weight538.37 g/mol
Exact Mass538.10
IUPAC Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCCCC1
InChIInChI=1S/C21H24FIN6O2/c22-21-26-19(24)18-20(27-21)29(8-4-7-28-5-2-1-3-6-28)17(25-18)10-13-9-15-16(11-14(13)23)31-12-30-15/h9,11H,1-8,10,12H2,(H2,24,26,27)
InChIKeyMYDLNKXUIHYVPU-UHFFFAOYSA-N
XLogP3.35
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine?
The IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine (CID 146676691) is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine?
The canonical SMILES for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCCCC1.
What is the InChIKey of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine?
The InChIKey is MYDLNKXUIHYVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FIN6O2/c22-21-26-19(24)18-20(27-21)29(8-4-7-28-5-2-1-3-6-28)17(25-18)10-13-9-15-16(11-14(13)23)31-12-30-15/h9,11H,1-8,10,12H2,(H2,24,26,27).
What are the key properties of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine?
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-piperidin-1-ylpropyl)purin-6-amine has a molecular weight of 538.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 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-(3-piperidin-1-ylpropyl)purin-6-amine is sourced from PubChem (CID 146676691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).