2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C24H25FN6OS — CID 122667820

IUPAC2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Cc2cc3ccsc3cc2-c2ccco2)nc2c(N)nc(F)nc21
InChIInChI=1S/C24H25FN6OS/c1-14(2)27-7-4-8-31-20(28-21-22(26)29-24(25)30-23(21)31)12-16-11-15-6-10-33-19(15)13-17(16)18-5-3-9-32-18/h3,5-6,9-11,13-14,27H,4,7-8,12H2,1-2H3,(H2,26,29,30)
InChIKeyOOKRPTWEQVSCDE-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.00
Rot. Bonds8

About 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 122667820) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID122667820
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Cc2cc3ccsc3cc2-c2ccco2)nc2c(N)nc(F)nc21
InChIInChI=1S/C24H25FN6OS/c1-14(2)27-7-4-8-31-20(28-21-22(26)29-24(25)30-23(21)31)12-16-11-15-6-10-33-19(15)13-17(16)18-5-3-9-32-18/h3,5-6,9-11,13-14,27H,4,7-8,12H2,1-2H3,(H2,26,29,30)
InChIKeyOOKRPTWEQVSCDE-UHFFFAOYSA-N
XLogP5.00
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.00
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 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 122667820) is 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Cc2cc3ccsc3cc2-c2ccco2)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is OOKRPTWEQVSCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-14(2)27-7-4-8-31-20(28-21-22(26)29-24(25)30-23(21)31)12-16-11-15-6-10-33-19(15)13-17(16)18-5-3-9-32-18/h3,5-6,9-11,13-14,27H,4,7-8,12H2,1-2H3,(H2,26,29,30).
What are the key properties of 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 464.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[[6-(furan-2-yl)-1-benzothiophen-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 122667820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).