9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine

C16H16FIN6S — CID 90072561

IUPAC9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
SMILESNCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
InChIInChI=1S/C16H16FIN6S/c17-10-2-1-8-5-11(18)12(6-9(8)10)25-16-23-13-14(20)21-7-22-15(13)24(16)4-3-19/h5-7,10H,1-4,19H2,(H2,20,21,22)
InChIKeyYFBKKDLUKFVJOP-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.08
Rot. Bonds4

About 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine

9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine (PubChem CID 90072561) has the molecular formula C16H16FIN6S and a molecular weight of 470.32 g/mol. Its IUPAC name is 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
PubChem CID90072561
Molecular FormulaC16H16FIN6S
Molecular Weight470.32 g/mol
Exact Mass470.02
IUPAC Name9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine
SMILESNCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
InChIInChI=1S/C16H16FIN6S/c17-10-2-1-8-5-11(18)12(6-9(8)10)25-16-23-13-14(20)21-7-22-15(13)24(16)4-3-19/h5-7,10H,1-4,19H2,(H2,20,21,22)
InChIKeyYFBKKDLUKFVJOP-UHFFFAOYSA-N
XLogP3.08
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.08
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 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine (CID 90072561) is 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine is NCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21.
What is the InChIKey of 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine?
The InChIKey is YFBKKDLUKFVJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN6S/c17-10-2-1-8-5-11(18)12(6-9(8)10)25-16-23-13-14(20)21-7-22-15(13)24(16)4-3-19/h5-7,10H,1-4,19H2,(H2,20,21,22).
What are the key properties of 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine?
9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine has a molecular weight of 470.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethyl)-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 90072561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).