9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine

C20H26FN5O — CID 18474689

IUPAC9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine
SMILESCCCCn1cnc2c(OCCC(C)C)nc(Nc3ccc(F)cc3)nc21
InChIInChI=1S/C20H26FN5O/c1-4-5-11-26-13-22-17-18(26)24-20(23-16-8-6-15(21)7-9-16)25-19(17)27-12-10-14(2)3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,24,25)
InChIKeyNKONRTQLKGJJTK-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.93
Rot. Bonds9

About 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine

9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine (PubChem CID 18474689) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine.

Molecular Properties

Compound Name9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine
PubChem CID18474689
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine
SMILESCCCCn1cnc2c(OCCC(C)C)nc(Nc3ccc(F)cc3)nc21
InChIInChI=1S/C20H26FN5O/c1-4-5-11-26-13-22-17-18(26)24-20(23-16-8-6-15(21)7-9-16)25-19(17)27-12-10-14(2)3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,24,25)
InChIKeyNKONRTQLKGJJTK-UHFFFAOYSA-N
XLogP4.93
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine?
The IUPAC name of 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine (CID 18474689) is 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine.
What is the SMILES notation for 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine?
The canonical SMILES for 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine is CCCCn1cnc2c(OCCC(C)C)nc(Nc3ccc(F)cc3)nc21.
What is the InChIKey of 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine?
The InChIKey is NKONRTQLKGJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-4-5-11-26-13-22-17-18(26)24-20(23-16-8-6-15(21)7-9-16)25-19(17)27-12-10-14(2)3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,23,24,25).
What are the key properties of 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine?
9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine has a molecular weight of 371.46 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-N-(4-fluorophenyl)-6-(3-methylbutoxy)purin-2-amine is sourced from PubChem (CID 18474689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).