3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide

C18H16FIN6O2 — CID 70855493

IUPAC3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide
SMILESNC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H16FIN6O2/c19-18-24-16(22)15-17(25-18)26(4-3-13(21)28)14(23-15)7-9-5-10-8(6-11(9)20)1-2-12(10)27/h5-6H,1-4,7H2,(H2,21,28)(H2,22,24,25)
InChIKeyWUTDHEDLVDWLBU-UHFFFAOYSA-N
MW494.27 g/mol
LogP1.75
Rot. Bonds5

About 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide

3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide (PubChem CID 70855493) has the molecular formula C18H16FIN6O2 and a molecular weight of 494.27 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide.

Molecular Properties

Compound Name3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide
PubChem CID70855493
Molecular FormulaC18H16FIN6O2
Molecular Weight494.27 g/mol
Exact Mass494.04
IUPAC Name3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide
SMILESNC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H16FIN6O2/c19-18-24-16(22)15-17(25-18)26(4-3-13(21)28)14(23-15)7-9-5-10-8(6-11(9)20)1-2-12(10)27/h5-6H,1-4,7H2,(H2,21,28)(H2,22,24,25)
InChIKeyWUTDHEDLVDWLBU-UHFFFAOYSA-N
XLogP1.75
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide
CID 70855489
3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
CID 70855823
N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide
CID 70855496
3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide
CID 123461441
6-[(6-amino-2-fluoro-9-propylpurin-8-yl)methyl]-5-methyl-2,3-dihydroinden-1-one
CID 167039679
3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide
CID 70855687
2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide
CID 70855683
N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide
CID 90072670
1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one
CID 51347050
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
CID 90072979
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 67115848
9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 121353193

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide?
The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide (CID 70855493) is 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide.
What is the SMILES notation for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide?
The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide is NC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21.
What is the InChIKey of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide?
The InChIKey is WUTDHEDLVDWLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN6O2/c19-18-24-16(22)15-17(25-18)26(4-3-13(21)28)14(23-15)7-9-5-10-8(6-11(9)20)1-2-12(10)27/h5-6H,1-4,7H2,(H2,21,28)(H2,22,24,25).
What are the key properties of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide?
3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide has a molecular weight of 494.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide is sourced from PubChem (CID 70855493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).