8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine

C22H28FIN6S — CID 121353209

IUPAC8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine
SMILESCC(C)CNCCCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
InChIInChI=1S/C22H28FIN6S/c1-13(2)11-26-7-3-4-8-30-21-19(20(25)27-12-28-21)29-22(30)31-18-10-15-14(9-17(18)24)5-6-16(15)23/h9-10,12-13,16,26H,3-8,11H2,1-2H3,(H2,25,27,28)
InChIKeyPREQOZUEFBHZSF-UHFFFAOYSA-N
MW554.48 g/mol
LogP5.15
Rot. Bonds9

About 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine

8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine (PubChem CID 121353209) has the molecular formula C22H28FIN6S and a molecular weight of 554.48 g/mol. Its IUPAC name is 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine.

Molecular Properties

Compound Name8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine
PubChem CID121353209
Molecular FormulaC22H28FIN6S
Molecular Weight554.48 g/mol
Exact Mass554.11
IUPAC Name8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine
SMILESCC(C)CNCCCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
InChIInChI=1S/C22H28FIN6S/c1-13(2)11-26-7-3-4-8-30-21-19(20(25)27-12-28-21)29-22(30)31-18-10-15-14(9-17(18)24)5-6-16(15)23/h9-10,12-13,16,26H,3-8,11H2,1-2H3,(H2,25,27,28)
InChIKeyPREQOZUEFBHZSF-UHFFFAOYSA-N
XLogP5.15
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine?
The IUPAC name of 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine (CID 121353209) is 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine.
What is the SMILES notation for 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine?
The canonical SMILES for 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine is CC(C)CNCCCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21.
What is the InChIKey of 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine?
The InChIKey is PREQOZUEFBHZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FIN6S/c1-13(2)11-26-7-3-4-8-30-21-19(20(25)27-12-28-21)29-22(30)31-18-10-15-14(9-17(18)24)5-6-16(15)23/h9-10,12-13,16,26H,3-8,11H2,1-2H3,(H2,25,27,28).
What are the key properties of 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine?
8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine has a molecular weight of 554.48 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[4-(2-methylpropylamino)butyl]purin-6-amine is sourced from PubChem (CID 121353209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).