N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide

C18H18FIN6OS — CID 90072792

IUPACN-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
InChIInChI=1S/C18H18FIN6OS/c1-9(27)22-4-5-26-17-15(16(21)23-8-24-17)25-18(26)28-14-7-11-10(6-13(14)20)2-3-12(11)19/h6-8,12H,2-5H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyRKUXTLAXQQAOME-UHFFFAOYSA-N
MW512.35 g/mol
LogP3.26
Rot. Bonds5

About N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide

N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide (PubChem CID 90072792) has the molecular formula C18H18FIN6OS and a molecular weight of 512.35 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
PubChem CID90072792
Molecular FormulaC18H18FIN6OS
Molecular Weight512.35 g/mol
Exact Mass512.03
IUPAC NameN-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
InChIInChI=1S/C18H18FIN6OS/c1-9(27)22-4-5-26-17-15(16(21)23-8-24-17)25-18(26)28-14-7-11-10(6-13(14)20)2-3-12(11)19/h6-8,12H,2-5H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyRKUXTLAXQQAOME-UHFFFAOYSA-N
XLogP3.26
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide (CID 90072792) is N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide is CC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21.
What is the InChIKey of N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?
The InChIKey is RKUXTLAXQQAOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FIN6OS/c1-9(27)22-4-5-26-17-15(16(21)23-8-24-17)25-18(26)28-14-7-11-10(6-13(14)20)2-3-12(11)19/h6-8,12H,2-5H2,1H3,(H,22,27)(H2,21,23,24).
What are the key properties of N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?
N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide has a molecular weight of 512.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide is sourced from PubChem (CID 90072792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).