9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine

C17H20FN5O — CID 163968087

IUPAC9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine
SMILESCCCCn1cnc2c(OCC)nc(Nc3ccc(F)cc3)nc21
InChIInChI=1S/C17H20FN5O/c1-3-5-10-23-11-19-14-15(23)21-17(22-16(14)24-4-2)20-13-8-6-12(18)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,20,21,22)
InChIKeySNOZVMFDLKIHBH-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.91
Rot. Bonds7

About 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine

9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine (PubChem CID 163968087) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine.

Molecular Properties

Compound Name9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine
PubChem CID163968087
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine
SMILESCCCCn1cnc2c(OCC)nc(Nc3ccc(F)cc3)nc21
InChIInChI=1S/C17H20FN5O/c1-3-5-10-23-11-19-14-15(23)21-17(22-16(14)24-4-2)20-13-8-6-12(18)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,20,21,22)
InChIKeySNOZVMFDLKIHBH-UHFFFAOYSA-N
XLogP3.91
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine?
The IUPAC name of 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine (CID 163968087) is 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine.
What is the SMILES notation for 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine?
The canonical SMILES for 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine is CCCCn1cnc2c(OCC)nc(Nc3ccc(F)cc3)nc21.
What is the InChIKey of 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine?
The InChIKey is SNOZVMFDLKIHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-3-5-10-23-11-19-14-15(23)21-17(22-16(14)24-4-2)20-13-8-6-12(18)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,20,21,22).
What are the key properties of 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine?
9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine has a molecular weight of 329.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-ethoxy-N-(4-fluorophenyl)purin-2-amine is sourced from PubChem (CID 163968087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).