6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine

C13H9BrClFN4O — CID 63221021

IUPAC6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(COc3ccc(F)cc3Br)nc21
InChIInChI=1S/C13H9BrClFN4O/c1-20-13-8(5-17-20)12(15)18-11(19-13)6-21-10-3-2-7(16)4-9(10)14/h2-5H,6H2,1H3
InChIKeyICPNICOEOPGSRX-UHFFFAOYSA-N
MW371.60 g/mol
LogP3.50
Rot. Bonds3

About 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine

6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 63221021) has the molecular formula C13H9BrClFN4O and a molecular weight of 371.60 g/mol. Its IUPAC name is 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID63221021
Molecular FormulaC13H9BrClFN4O
Molecular Weight371.60 g/mol
Exact Mass369.96
IUPAC Name6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(COc3ccc(F)cc3Br)nc21
InChIInChI=1S/C13H9BrClFN4O/c1-20-13-8(5-17-20)12(15)18-11(19-13)6-21-10-3-2-7(16)4-9(10)14/h2-5H,6H2,1H3
InChIKeyICPNICOEOPGSRX-UHFFFAOYSA-N
XLogP3.50
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine (CID 63221021) is 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(Cl)nc(COc3ccc(F)cc3Br)nc21.
What is the InChIKey of 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is ICPNICOEOPGSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN4O/c1-20-13-8(5-17-20)12(15)18-11(19-13)6-21-10-3-2-7(16)4-9(10)14/h2-5H,6H2,1H3.
What are the key properties of 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 371.60 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 63221021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).