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

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

N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 90073115) has the molecular formula C21H26FIN6OS and a molecular weight of 556.45 g/mol. Its IUPAC name is N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name	N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID	90073115
Molecular Formula	C21H26FIN6OS
Molecular Weight	556.45 g/mol
Exact Mass	556.09
IUPAC Name	N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILES	CC(C)(C)S(=O)NCCn1c(Cc2cc3c(cc2I)CCC3)nc2c(N)nc(F)nc21
InChI	InChI=1S/C21H26FIN6OS/c1-21(2,3)31(30)25-7-8-29-16(26-17-18(24)27-20(22)28-19(17)29)11-14-9-12-5-4-6-13(12)10-15(14)23/h9-10,25H,4-8,11H2,1-3H3,(H2,24,27,28)
InChIKey	QWINJTAOIGVLAF-UHFFFAOYSA-N
XLogP	3.28
TPSA	98.72 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 90073115) is N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCCn1c(Cc2cc3c(cc2I)CCC3)nc2c(N)nc(F)nc21.

What is the InChIKey of N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is QWINJTAOIGVLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FIN6OS/c1-21(2,3)31(30)25-7-8-29-16(26-17-18(24)27-20(22)28-19(17)29)11-14-9-12-5-4-6-13(12)10-15(14)23/h9-10,25H,4-8,11H2,1-3H3,(H2,24,27,28).

What are the key properties of N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?

N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 556.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90073115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).