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

C22H26FIN6O2 — CID 146676690

IUPAC9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESCCCN(CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C1CC1
InChIInChI=1S/C22H26FIN6O2/c1-2-6-29(14-4-5-14)7-3-8-30-18(26-19-20(25)27-22(23)28-21(19)30)10-13-9-16-17(11-15(13)24)32-12-31-16/h9,11,14H,2-8,10,12H2,1H3,(H2,25,27,28)
InChIKeyZIVGLADJBPJWSV-UHFFFAOYSA-N
MW552.39 g/mol
LogP3.74
Rot. Bonds9

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

9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (PubChem CID 146676690) has the molecular formula C22H26FIN6O2 and a molecular weight of 552.39 g/mol. Its IUPAC name is 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
PubChem CID146676690
Molecular FormulaC22H26FIN6O2
Molecular Weight552.39 g/mol
Exact Mass552.11
IUPAC Name9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESCCCN(CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C1CC1
InChIInChI=1S/C22H26FIN6O2/c1-2-6-29(14-4-5-14)7-3-8-30-18(26-19-20(25)27-22(23)28-21(19)30)10-13-9-16-17(11-15(13)24)32-12-31-16/h9,11,14H,2-8,10,12H2,1H3,(H2,25,27,28)
InChIKeyZIVGLADJBPJWSV-UHFFFAOYSA-N
XLogP3.74
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.39
LogP ≤ 53.74
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 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The IUPAC name of 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (CID 146676690) is 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.
What is the SMILES notation for 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The canonical SMILES for 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is CCCN(CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C1CC1.
What is the InChIKey of 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The InChIKey is ZIVGLADJBPJWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FIN6O2/c1-2-6-29(14-4-5-14)7-3-8-30-18(26-19-20(25)27-22(23)28-21(19)30)10-13-9-16-17(11-15(13)24)32-12-31-16/h9,11,14H,2-8,10,12H2,1H3,(H2,25,27,28).
What are the key properties of 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine has a molecular weight of 552.39 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[cyclopropyl(propyl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 146676690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).