4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine

C13H10ClFN4S — CID 63221358

IUPAC4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(CSc3ccc(F)cc3)nc21
InChIInChI=1S/C13H10ClFN4S/c1-19-13-10(6-16-19)12(14)17-11(18-13)7-20-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3
InChIKeyNBKTYFFXWXSEJM-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.45
Rot. Bonds3

About 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine

4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 63221358) has the molecular formula C13H10ClFN4S and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID63221358
Molecular FormulaC13H10ClFN4S
Molecular Weight308.77 g/mol
Exact Mass308.03
IUPAC Name4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(CSc3ccc(F)cc3)nc21
InChIInChI=1S/C13H10ClFN4S/c1-19-13-10(6-16-19)12(14)17-11(18-13)7-20-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3
InChIKeyNBKTYFFXWXSEJM-UHFFFAOYSA-N
XLogP3.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 63221358) is 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(Cl)nc(CSc3ccc(F)cc3)nc21.
What is the InChIKey of 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is NBKTYFFXWXSEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4S/c1-19-13-10(6-16-19)12(14)17-11(18-13)7-20-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3.
What are the key properties of 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 308.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 63221358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).