N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide

C21H23IN6O2S — CID 90072371

IUPACN-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21
InChIInChI=1S/C21H23IN6O2S/c1-11(2)7-17(30)24-5-6-28-20-18(19(23)25-10-26-20)27-21(28)31-16-9-13-12(8-14(16)22)3-4-15(13)29/h8-11H,3-7H2,1-2H3,(H,24,30)(H2,23,25,26)
InChIKeyFJEPFZYUDCFCQI-UHFFFAOYSA-N
MW550.43 g/mol
LogP3.46
Rot. Bonds7

About N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide

N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide (PubChem CID 90072371) has the molecular formula C21H23IN6O2S and a molecular weight of 550.43 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide
PubChem CID90072371
Molecular FormulaC21H23IN6O2S
Molecular Weight550.43 g/mol
Exact Mass550.06
IUPAC NameN-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21
InChIInChI=1S/C21H23IN6O2S/c1-11(2)7-17(30)24-5-6-28-20-18(19(23)25-10-26-20)27-21(28)31-16-9-13-12(8-14(16)22)3-4-15(13)29/h8-11H,3-7H2,1-2H3,(H,24,30)(H2,23,25,26)
InChIKeyFJEPFZYUDCFCQI-UHFFFAOYSA-N
XLogP3.46
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide
CID 90073044
N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
CID 90073092
N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide
CID 90072925
6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione
CID 122668054
N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
CID 90073502
N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
CID 90072792
N-[3-[8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]-6-methylpurin-9-yl]propyl]ethanesulfonamide
CID 70855740
3-[6-amino-8-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]-N-(2-methylpropyl)propane-1-sulfonamide
CID 167039575
N-[2-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfonamide
CID 123697385
8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
CID 121353198
8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine
CID 121353209
8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine
CID 121353238

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide (CID 90072371) is N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide is CC(C)CC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21.
What is the InChIKey of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide?
The InChIKey is FJEPFZYUDCFCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN6O2S/c1-11(2)7-17(30)24-5-6-28-20-18(19(23)25-10-26-20)27-21(28)31-16-9-13-12(8-14(16)22)3-4-15(13)29/h8-11H,3-7H2,1-2H3,(H,24,30)(H2,23,25,26).
What are the key properties of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide?
N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide has a molecular weight of 550.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]-3-methylbutanamide is sourced from PubChem (CID 90072371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).