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

C20H22F2N6OS — CID 16901561

IUPAC3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C20H22F2N6OS/c1-30-20-25-17(27-8-3-2-4-9-27)14-12-24-28(18(14)26-20)10-7-23-19(29)13-5-6-15(21)16(22)11-13/h5-6,11-12H,2-4,7-10H2,1H3,(H,23,29)
InChIKeyQIZLEOVYIRGHTI-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.25
Rot. Bonds6

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

3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901561) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901561
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C20H22F2N6OS/c1-30-20-25-17(27-8-3-2-4-9-27)14-12-24-28(18(14)26-20)10-7-23-19(29)13-5-6-15(21)16(22)11-13/h5-6,11-12H,2-4,7-10H2,1H3,(H,23,29)
InChIKeyQIZLEOVYIRGHTI-UHFFFAOYSA-N
XLogP3.25
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901561) is 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1.
What is the InChIKey of 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is QIZLEOVYIRGHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6OS/c1-30-20-25-17(27-8-3-2-4-9-27)14-12-24-28(18(14)26-20)10-7-23-19(29)13-5-6-15(21)16(22)11-13/h5-6,11-12H,2-4,7-10H2,1H3,(H,23,29).
What are the key properties of 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 432.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).