2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide

C20H22F2N6O4S — CID 50994976

IUPAC2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCOCC4)nn3c2)c1F
InChIInChI=1S/C20H22F2N6O4S/c1-2-9-33(30,31)26-15-4-3-14(21)18(19(15)22)20(29)24-13-11-23-16-10-17(25-28(16)12-13)27-5-7-32-8-6-27/h3-4,10-12,26H,2,5-9H2,1H3,(H,24,29)
InChIKeyWPSIDGWGWFQAAJ-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.25
Rot. Bonds7

About 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide (PubChem CID 50994976) has the molecular formula C20H22F2N6O4S and a molecular weight of 480.50 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
PubChem CID50994976
Molecular FormulaC20H22F2N6O4S
Molecular Weight480.50 g/mol
Exact Mass480.14
IUPAC Name2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCOCC4)nn3c2)c1F
InChIInChI=1S/C20H22F2N6O4S/c1-2-9-33(30,31)26-15-4-3-14(21)18(19(15)22)20(29)24-13-11-23-16-10-17(25-28(16)12-13)27-5-7-32-8-6-27/h3-4,10-12,26H,2,5-9H2,1H3,(H,24,29)
InChIKeyWPSIDGWGWFQAAJ-UHFFFAOYSA-N
XLogP2.25
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide (CID 50994976) is 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCOCC4)nn3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide?
The InChIKey is WPSIDGWGWFQAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O4S/c1-2-9-33(30,31)26-15-4-3-14(21)18(19(15)22)20(29)24-13-11-23-16-10-17(25-28(16)12-13)27-5-7-32-8-6-27/h3-4,10-12,26H,2,5-9H2,1H3,(H,24,29).
What are the key properties of 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide has a molecular weight of 480.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 50994976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).