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

C20H23FN6OS — CID 16901550

IUPAC2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1
InChIInChI=1S/C20H23FN6OS/c1-29-20-24-17(26-10-5-2-6-11-26)15-13-23-27(18(15)25-20)12-9-22-19(28)14-7-3-4-8-16(14)21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,22,28)
InChIKeyVMKBJRCTWBSNIU-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.11
Rot. Bonds6

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

2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901550) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901550
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1
InChIInChI=1S/C20H23FN6OS/c1-29-20-24-17(26-10-5-2-6-11-26)15-13-23-27(18(15)25-20)12-9-22-19(28)14-7-3-4-8-16(14)21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,22,28)
InChIKeyVMKBJRCTWBSNIU-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 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901550) is 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccccc3F)c2n1.
What is the InChIKey of 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is VMKBJRCTWBSNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-29-20-24-17(26-10-5-2-6-11-26)15-13-23-27(18(15)25-20)12-9-22-19(28)14-7-3-4-8-16(14)21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,22,28).
What are the key properties of 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2-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 2-fluoro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).