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

C22H24FIN6O2 — CID 70855489

IUPAC3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21
InChIInChI=1S/C22H24FIN6O2/c1-22(2,3)29-17(32)6-7-30-16(26-18-19(25)27-21(23)28-20(18)30)10-12-8-13-11(9-14(12)24)4-5-15(13)31/h8-9H,4-7,10H2,1-3H3,(H,29,32)(H2,25,27,28)
InChIKeyZAFPHJOZZFKPOT-UHFFFAOYSA-N
MW550.38 g/mol
LogP3.18
Rot. Bonds5

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

3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide (PubChem CID 70855489) has the molecular formula C22H24FIN6O2 and a molecular weight of 550.38 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]-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide
PubChem CID70855489
Molecular FormulaC22H24FIN6O2
Molecular Weight550.38 g/mol
Exact Mass550.10
IUPAC Name3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21
InChIInChI=1S/C22H24FIN6O2/c1-22(2,3)29-17(32)6-7-30-16(26-18-19(25)27-21(23)28-20(18)30)10-12-8-13-11(9-14(12)24)4-5-15(13)31/h8-9H,4-7,10H2,1-3H3,(H,29,32)(H2,25,27,28)
InChIKeyZAFPHJOZZFKPOT-UHFFFAOYSA-N
XLogP3.18
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-N-tert-butylpropanamide?
The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide (CID 70855489) is 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide.
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]-N-tert-butylpropanamide?
The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide is CC(C)(C)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]-N-tert-butylpropanamide?
The InChIKey is ZAFPHJOZZFKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FIN6O2/c1-22(2,3)29-17(32)6-7-30-16(26-18-19(25)27-21(23)28-20(18)30)10-12-8-13-11(9-14(12)24)4-5-15(13)31/h8-9H,4-7,10H2,1-3H3,(H,29,32)(H2,25,27,28).
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]-N-tert-butylpropanamide?
3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide has a molecular weight of 550.38 g/mol, XLogP of 3.18, 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]-N-tert-butylpropanamide is sourced from PubChem (CID 70855489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).