9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine

C20H24FIN6O2 — CID 90364135

IUPAC9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESCC(C)(C)NCCCn1c(Cc2cc3c(cc2[131I])OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H24FIN6O2/c1-20(2,3)24-5-4-6-28-15(25-16-17(23)26-19(21)27-18(16)28)8-11-7-13-14(9-12(11)22)30-10-29-13/h7,9,24H,4-6,8,10H2,1-3H3,(H2,23,26,27)/i22+4
InChIKeyJRCOFCRQYRHYDV-ITIOBDTJSA-N
MW530.36 g/mol
LogP3.25
Rot. Bonds6

About 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine

9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (PubChem CID 90364135) has the molecular formula C20H24FIN6O2 and a molecular weight of 530.36 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
PubChem CID90364135
Molecular FormulaC20H24FIN6O2
Molecular Weight530.36 g/mol
Exact Mass530.10
IUPAC Name9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESCC(C)(C)NCCCn1c(Cc2cc3c(cc2[131I])OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H24FIN6O2/c1-20(2,3)24-5-4-6-28-15(25-16-17(23)26-19(21)27-18(16)28)8-11-7-13-14(9-12(11)22)30-10-29-13/h7,9,24H,4-6,8,10H2,1-3H3,(H2,23,26,27)/i22+4
InChIKeyJRCOFCRQYRHYDV-ITIOBDTJSA-N
XLogP3.25
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.36
LogP ≤ 53.25
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-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (CID 90364135) is 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is CC(C)(C)NCCCn1c(Cc2cc3c(cc2[131I])OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The InChIKey is JRCOFCRQYRHYDV-ITIOBDTJSA-N. The full InChI is InChI=1S/C20H24FIN6O2/c1-20(2,3)24-5-4-6-28-15(25-16-17(23)26-19(21)27-18(16)28)8-11-7-13-14(9-12(11)22)30-10-29-13/h7,9,24H,4-6,8,10H2,1-3H3,(H2,23,26,27)/i22+4.
What are the key properties of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine has a molecular weight of 530.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 90364135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).