3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C20H23FN6OS — CID 16901551

IUPAC3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C20H23FN6OS/c1-29-20-24-17(26-9-3-2-4-10-26)16-13-23-27(18(16)25-20)11-8-22-19(28)14-6-5-7-15(21)12-14/h5-7,12-13H,2-4,8-11H2,1H3,(H,22,28)
InChIKeyUYRZJJCFBUEETL-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.11
Rot. Bonds6

About 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901551) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901551
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C20H23FN6OS/c1-29-20-24-17(26-9-3-2-4-10-26)16-13-23-27(18(16)25-20)11-8-22-19(28)14-6-5-7-15(21)12-14/h5-7,12-13H,2-4,8-11H2,1H3,(H,22,28)
InChIKeyUYRZJJCFBUEETL-UHFFFAOYSA-N
XLogP3.11
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901551) is 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1.
What is the InChIKey of 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is UYRZJJCFBUEETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-29-20-24-17(26-9-3-2-4-10-26)16-13-23-27(18(16)25-20)11-8-22-19(28)14-6-5-7-15(21)12-14/h5-7,12-13H,2-4,8-11H2,1H3,(H,22,28).
What are the key properties of 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 414.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).