4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide

C18H17FN6OS — CID 53190016

IUPAC4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(-c2ncncc2N2CCSCC2)c1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN6OS/c19-14-3-1-13(2-4-14)18(26)23-15-9-22-25(11-15)17-16(10-20-12-21-17)24-5-7-27-8-6-24/h1-4,9-12H,5-8H2,(H,23,26)
InChIKeyDLCCICROOGPJMR-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.61
Rot. Bonds4

About 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide

4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide (PubChem CID 53190016) has the molecular formula C18H17FN6OS and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide
PubChem CID53190016
Molecular FormulaC18H17FN6OS
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC Name4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(-c2ncncc2N2CCSCC2)c1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN6OS/c19-14-3-1-13(2-4-14)18(26)23-15-9-22-25(11-15)17-16(10-20-12-21-17)24-5-7-27-8-6-24/h1-4,9-12H,5-8H2,(H,23,26)
InChIKeyDLCCICROOGPJMR-UHFFFAOYSA-N
XLogP2.61
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide (CID 53190016) is 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(-c2ncncc2N2CCSCC2)c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide?
The InChIKey is DLCCICROOGPJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6OS/c19-14-3-1-13(2-4-14)18(26)23-15-9-22-25(11-15)17-16(10-20-12-21-17)24-5-7-27-8-6-24/h1-4,9-12H,5-8H2,(H,23,26).
What are the key properties of 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide?
4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide has a molecular weight of 384.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(5-thiomorpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 53190016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).