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

C20H24FIN6O2 — CID 90085112

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H24FIN6O2/c1-20(2,3)9-24-4-5-28-15(25-16-17(23)26-19(21)27-18(16)28)7-11-6-13-14(8-12(11)22)30-10-29-13/h6,8,24H,4-5,7,9-10H2,1-3H3,(H2,23,26,27)
InChIKeyAIERKFGCPMBFOR-UHFFFAOYSA-N
MW526.35 g/mol
LogP3.11
Rot. Bonds6

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

9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (PubChem CID 90085112) has the molecular formula C20H24FIN6O2 and a molecular weight of 526.35 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
PubChem CID90085112
Molecular FormulaC20H24FIN6O2
Molecular Weight526.35 g/mol
Exact Mass526.10
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H24FIN6O2/c1-20(2,3)9-24-4-5-28-15(25-16-17(23)26-19(21)27-18(16)28)7-11-6-13-14(8-12(11)22)30-10-29-13/h6,8,24H,4-5,7,9-10H2,1-3H3,(H2,23,26,27)
InChIKeyAIERKFGCPMBFOR-UHFFFAOYSA-N
XLogP3.11
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (CID 90085112) is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is CC(C)(C)CNCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The InChIKey is AIERKFGCPMBFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FIN6O2/c1-20(2,3)9-24-4-5-28-15(25-16-17(23)26-19(21)27-18(16)28)7-11-6-13-14(8-12(11)22)30-10-29-13/h6,8,24H,4-5,7,9-10H2,1-3H3,(H2,23,26,27).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine has a molecular weight of 526.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 90085112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).