2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

C21H25FN6OS — CID 16839767

IUPAC2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C21H25FN6OS/c1-30-21-25-19(27-10-3-2-4-11-27)17-14-24-28(20(17)26-21)12-9-23-18(29)13-15-5-7-16(22)8-6-15/h5-8,14H,2-4,9-13H2,1H3,(H,23,29)
InChIKeyFFJOKZFLUNVFPW-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.04
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16839767) has the molecular formula C21H25FN6OS and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16839767
Molecular FormulaC21H25FN6OS
Molecular Weight428.54 g/mol
Exact Mass428.18
IUPAC Name2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C21H25FN6OS/c1-30-21-25-19(27-10-3-2-4-11-27)17-14-24-28(20(17)26-21)12-9-23-18(29)13-15-5-7-16(22)8-6-15/h5-8,14H,2-4,9-13H2,1H3,(H,23,29)
InChIKeyFFJOKZFLUNVFPW-UHFFFAOYSA-N
XLogP3.04
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16839767) is 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is FFJOKZFLUNVFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6OS/c1-30-21-25-19(27-10-3-2-4-11-27)17-14-24-28(20(17)26-21)12-9-23-18(29)13-15-5-7-16(22)8-6-15/h5-8,14H,2-4,9-13H2,1H3,(H,23,29).
What are the key properties of 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16839767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).