6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine

C16H15BrFN5O — CID 56661556

IUPAC6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine
SMILESFc1ccc(Br)c(OC2CCN(c3ncnc4nc[nH]c34)CC2)c1
InChIInChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-13(12)24-11-3-5-23(6-4-11)16-14-15(20-8-19-14)21-9-22-16/h1-2,7-9,11H,3-6H2,(H,19,20,21,22)
InChIKeyJQTZFZMMDQGUIA-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.30
Rot. Bonds3

About 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine

6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine (PubChem CID 56661556) has the molecular formula C16H15BrFN5O and a molecular weight of 392.23 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine
PubChem CID56661556
Molecular FormulaC16H15BrFN5O
Molecular Weight392.23 g/mol
Exact Mass391.04
IUPAC Name6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine
SMILESFc1ccc(Br)c(OC2CCN(c3ncnc4nc[nH]c34)CC2)c1
InChIInChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-13(12)24-11-3-5-23(6-4-11)16-14-15(20-8-19-14)21-9-22-16/h1-2,7-9,11H,3-6H2,(H,19,20,21,22)
InChIKeyJQTZFZMMDQGUIA-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

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Related Compounds

CID 11771279
CID 11771279
CID 70681028
CID 70681028
CID 70689445
CID 70689445
CID 24178407
CID 24178407
CID 56668408
CID 56668408
CID 56678630
CID 56678630
CID 70681026
CID 70681026
CID 70683152
CID 70683152
CID 164623586
CID 164623586
CID 16005032
CID 16005032
CID 16005033
CID 16005033
CID 16005036
CID 16005036

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine?
The IUPAC name of 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine (CID 56661556) is 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine is Fc1ccc(Br)c(OC2CCN(c3ncnc4nc[nH]c34)CC2)c1.
What is the InChIKey of 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine?
The InChIKey is JQTZFZMMDQGUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-13(12)24-11-3-5-23(6-4-11)16-14-15(20-8-19-14)21-9-22-16/h1-2,7-9,11H,3-6H2,(H,19,20,21,22).
What are the key properties of 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine?
6-[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 6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7H-purine is sourced from PubChem (CID 56661556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).