8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C24H31FN6OS — CID 67115570

IUPAC8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2C2CCCC2)CCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C24H31FN6OS/c1-14(2)27-9-5-10-31-22-20(21(26)29-23(25)30-22)28-24(31)33-19-13-18-16(8-11-32-18)12-17(19)15-6-3-4-7-15/h12-15,27H,3-11H2,1-2H3,(H2,26,29,30)
InChIKeyFBLNCCOCHPJKMY-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.68
Rot. Bonds8

About 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 67115570) has the molecular formula C24H31FN6OS and a molecular weight of 470.62 g/mol. Its IUPAC name is 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID67115570
Molecular FormulaC24H31FN6OS
Molecular Weight470.62 g/mol
Exact Mass470.23
IUPAC Name8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2C2CCCC2)CCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C24H31FN6OS/c1-14(2)27-9-5-10-31-22-20(21(26)29-23(25)30-22)28-24(31)33-19-13-18-16(8-11-32-18)12-17(19)15-6-3-4-7-15/h12-15,27H,3-11H2,1-2H3,(H2,26,29,30)
InChIKeyFBLNCCOCHPJKMY-UHFFFAOYSA-N
XLogP4.68
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 67115570) is 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2C2CCCC2)CCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is FBLNCCOCHPJKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6OS/c1-14(2)27-9-5-10-31-22-20(21(26)29-23(25)30-22)28-24(31)33-19-13-18-16(8-11-32-18)12-17(19)15-6-3-4-7-15/h12-15,27H,3-11H2,1-2H3,(H2,26,29,30).
What are the key properties of 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 470.62 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-cyclopentyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 67115570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).