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

C20H22F2N6OS — CID 16901641

IUPAC2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(F)cc3F)c2n1
InChIInChI=1S/C20H22F2N6OS/c1-30-20-25-17(27-8-3-2-4-9-27)15-12-24-28(18(15)26-20)10-7-23-19(29)14-6-5-13(21)11-16(14)22/h5-6,11-12H,2-4,7-10H2,1H3,(H,23,29)
InChIKeySRSZZNZOZXNBAH-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.25
Rot. Bonds6

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

2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901641) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901641
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(F)cc3F)c2n1
InChIInChI=1S/C20H22F2N6OS/c1-30-20-25-17(27-8-3-2-4-9-27)15-12-24-28(18(15)26-20)10-7-23-19(29)14-6-5-13(21)11-16(14)22/h5-6,11-12H,2-4,7-10H2,1H3,(H,23,29)
InChIKeySRSZZNZOZXNBAH-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 2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901641) is 2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2,4-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)cc3F)c2n1.
What is the InChIKey of 2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is SRSZZNZOZXNBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6OS/c1-30-20-25-17(27-8-3-2-4-9-27)15-12-24-28(18(15)26-20)10-7-23-19(29)14-6-5-13(21)11-16(14)22/h5-6,11-12H,2-4,7-10H2,1H3,(H,23,29).
What are the key properties of 2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2,4-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 2,4-difluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).