2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide

C24H20FN7OS — CID 18570182

IUPAC2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccccc2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C24H20FN7OS/c1-16-11-21(29-22(33)14-34-13-17-5-3-2-4-6-17)32(30-16)24-20-12-28-31(23(20)26-15-27-24)19-9-7-18(25)8-10-19/h2-12,15H,13-14H2,1H3,(H,29,33)
InChIKeyOKFLCWNBRLFHNY-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.32
Rot. Bonds7

About 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide

2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide (PubChem CID 18570182) has the molecular formula C24H20FN7OS and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide
PubChem CID18570182
Molecular FormulaC24H20FN7OS
Molecular Weight473.54 g/mol
Exact Mass473.14
IUPAC Name2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccccc2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C24H20FN7OS/c1-16-11-21(29-22(33)14-34-13-17-5-3-2-4-6-17)32(30-16)24-20-12-28-31(23(20)26-15-27-24)19-9-7-18(25)8-10-19/h2-12,15H,13-14H2,1H3,(H,29,33)
InChIKeyOKFLCWNBRLFHNY-UHFFFAOYSA-N
XLogP4.32
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide (CID 18570182) is 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)CSCc2ccccc2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide?
The InChIKey is OKFLCWNBRLFHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7OS/c1-16-11-21(29-22(33)14-34-13-17-5-3-2-4-6-17)32(30-16)24-20-12-28-31(23(20)26-15-27-24)19-9-7-18(25)8-10-19/h2-12,15H,13-14H2,1H3,(H,29,33).
What are the key properties of 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide?
2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide has a molecular weight of 473.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 18570182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).