5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine

C24H25F2N5 — CID 58155750

IUPAC5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine
SMILESNCCCCCn1c(-c2cccc(F)c2)nc2cnc(CCc3ccccc3F)nc21
InChIInChI=1S/C24H25F2N5/c25-19-9-6-8-18(15-19)23-29-21-16-28-22(12-11-17-7-2-3-10-20(17)26)30-24(21)31(23)14-5-1-4-13-27/h2-3,6-10,15-16H,1,4-5,11-14,27H2
InChIKeyMDFLPEXRZREKEN-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.69
Rot. Bonds9

About 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine

5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine (PubChem CID 58155750) has the molecular formula C24H25F2N5 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine
PubChem CID58155750
Molecular FormulaC24H25F2N5
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine
SMILESNCCCCCn1c(-c2cccc(F)c2)nc2cnc(CCc3ccccc3F)nc21
InChIInChI=1S/C24H25F2N5/c25-19-9-6-8-18(15-19)23-29-21-16-28-22(12-11-17-7-2-3-10-20(17)26)30-24(21)31(23)14-5-1-4-13-27/h2-3,6-10,15-16H,1,4-5,11-14,27H2
InChIKeyMDFLPEXRZREKEN-UHFFFAOYSA-N
XLogP4.69
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine?
The IUPAC name of 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine (CID 58155750) is 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine.
What is the SMILES notation for 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine?
The canonical SMILES for 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine is NCCCCCn1c(-c2cccc(F)c2)nc2cnc(CCc3ccccc3F)nc21.
What is the InChIKey of 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine?
The InChIKey is MDFLPEXRZREKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5/c25-19-9-6-8-18(15-19)23-29-21-16-28-22(12-11-17-7-2-3-10-20(17)26)30-24(21)31(23)14-5-1-4-13-27/h2-3,6-10,15-16H,1,4-5,11-14,27H2.
What are the key properties of 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine?
5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine has a molecular weight of 421.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine is sourced from PubChem (CID 58155750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).