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

C20H20FIN6O2 — CID 130350635

IUPAC2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine
SMILESC#CCN(C)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H20FIN6O2/c1-3-5-27(2)6-4-7-28-16(24-17-18(23)25-20(21)26-19(17)28)9-12-8-14-15(10-13(12)22)30-11-29-14/h1,8,10H,4-7,9,11H2,2H3,(H2,23,25,26)
InChIKeyWOXSBYDNNRDSPF-UHFFFAOYSA-N
MW522.32 g/mol
LogP2.43
Rot. Bonds7

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

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine (PubChem CID 130350635) has the molecular formula C20H20FIN6O2 and a molecular weight of 522.32 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine
PubChem CID130350635
Molecular FormulaC20H20FIN6O2
Molecular Weight522.32 g/mol
Exact Mass522.07
IUPAC Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine
SMILESC#CCN(C)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H20FIN6O2/c1-3-5-27(2)6-4-7-28-16(24-17-18(23)25-20(21)26-19(17)28)9-12-8-14-15(10-13(12)22)30-11-29-14/h1,8,10H,4-7,9,11H2,2H3,(H2,23,25,26)
InChIKeyWOXSBYDNNRDSPF-UHFFFAOYSA-N
XLogP2.43
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine (CID 130350635) is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine is C#CCN(C)CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine?
The InChIKey is WOXSBYDNNRDSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FIN6O2/c1-3-5-27(2)6-4-7-28-16(24-17-18(23)25-20(21)26-19(17)28)9-12-8-14-15(10-13(12)22)30-11-29-14/h1,8,10H,4-7,9,11H2,2H3,(H2,23,25,26).
What are the key properties of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine?
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine has a molecular weight of 522.32 g/mol, XLogP of 2.43, 7 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-[methyl(prop-2-ynyl)amino]propyl]purin-6-amine is sourced from PubChem (CID 130350635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).