2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine

C16H15BrFN5O — CID 56668408

IUPAC2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine
SMILESFc1ccc(Br)c(OC2CCN(c3ncc4[nH]cnc4n3)CC2)c1
InChIInChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-14(12)24-11-3-5-23(6-4-11)16-19-8-13-15(22-16)21-9-20-13/h1-2,7-9,11H,3-6H2,(H,19,20,21,22)
InChIKeyOWXPVKGFHSCKKN-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.30
Rot. Bonds3

About 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine

2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine (PubChem CID 56668408) has the molecular formula C16H15BrFN5O and a molecular weight of 392.23 g/mol. Its IUPAC name is 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine.

Molecular Properties

Compound Name2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine
PubChem CID56668408
Molecular FormulaC16H15BrFN5O
Molecular Weight392.23 g/mol
Exact Mass391.04
IUPAC Name2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine
SMILESFc1ccc(Br)c(OC2CCN(c3ncc4[nH]cnc4n3)CC2)c1
InChIInChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-14(12)24-11-3-5-23(6-4-11)16-19-8-13-15(22-16)21-9-20-13/h1-2,7-9,11H,3-6H2,(H,19,20,21,22)
InChIKeyOWXPVKGFHSCKKN-UHFFFAOYSA-N
XLogP3.30
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine 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 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine?
The IUPAC name of 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine (CID 56668408) is 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine.
What is the SMILES notation for 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine?
The canonical SMILES for 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine is Fc1ccc(Br)c(OC2CCN(c3ncc4[nH]cnc4n3)CC2)c1.
What is the InChIKey of 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine?
The InChIKey is OWXPVKGFHSCKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-14(12)24-11-3-5-23(6-4-11)16-19-8-13-15(22-16)21-9-20-13/h1-2,7-9,11H,3-6H2,(H,19,20,21,22).
What are the key properties of 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine?
2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine has a molecular weight of 392.23 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine is sourced from PubChem (CID 56668408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).