4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine

C14H12BrClN4OS — CID 18141151

IUPAC4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(SCCOc3ccc(Cl)cc3Br)ncnc21
InChIInChI=1S/C14H12BrClN4OS/c1-20-13-10(7-19-20)14(18-8-17-13)22-5-4-21-12-3-2-9(16)6-11(12)15/h2-3,6-8H,4-5H2,1H3
InChIKeyINOKTWXUTIQWNS-UHFFFAOYSA-N
MW399.70 g/mol
LogP3.95
Rot. Bonds5

About 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine

4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 18141151) has the molecular formula C14H12BrClN4OS and a molecular weight of 399.70 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID18141151
Molecular FormulaC14H12BrClN4OS
Molecular Weight399.70 g/mol
Exact Mass397.96
IUPAC Name4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(SCCOc3ccc(Cl)cc3Br)ncnc21
InChIInChI=1S/C14H12BrClN4OS/c1-20-13-10(7-19-20)14(18-8-17-13)22-5-4-21-12-3-2-9(16)6-11(12)15/h2-3,6-8H,4-5H2,1H3
InChIKeyINOKTWXUTIQWNS-UHFFFAOYSA-N
XLogP3.95
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.70
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 18141151) is 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(SCCOc3ccc(Cl)cc3Br)ncnc21.
What is the InChIKey of 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is INOKTWXUTIQWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4OS/c1-20-13-10(7-19-20)14(18-8-17-13)22-5-4-21-12-3-2-9(16)6-11(12)15/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 399.70 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 18141151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).