2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide

C20H16FN5OS — CID 4017402

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccccc1F
InChIInChI=1S/C20H16FN5OS/c21-16-8-4-5-9-17(16)25-18(27)12-28-20-15-10-24-26(19(15)22-13-23-20)11-14-6-2-1-3-7-14/h1-10,13H,11-12H2,(H,25,27)
InChIKeyXFWKUYHXULSFCT-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.74
Rot. Bonds6

About 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide (PubChem CID 4017402) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
PubChem CID4017402
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccccc1F
InChIInChI=1S/C20H16FN5OS/c21-16-8-4-5-9-17(16)25-18(27)12-28-20-15-10-24-26(19(15)22-13-23-20)11-14-6-2-1-3-7-14/h1-10,13H,11-12H2,(H,25,27)
InChIKeyXFWKUYHXULSFCT-UHFFFAOYSA-N
XLogP3.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide (CID 4017402) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide is O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccccc1F.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide?
The InChIKey is XFWKUYHXULSFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c21-16-8-4-5-9-17(16)25-18(27)12-28-20-15-10-24-26(19(15)22-13-23-20)11-14-6-2-1-3-7-14/h1-10,13H,11-12H2,(H,25,27).
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4017402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).