2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C27H27FN6O4S — CID 44554980

IUPAC2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCOCc1cc(CNc2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
InChIInChI=1S/C27H27FN6O4S/c1-4-37-16-20-14-19(15-29-25-13-17(2)31-24-11-12-30-34(24)25)9-10-21(20)22-7-5-6-8-23(22)39(35,36)33-27-26(28)18(3)38-32-27/h5-14,29H,4,15-16H2,1-3H3,(H,32,33)
InChIKeyKKICPHXLEBLOSC-UHFFFAOYSA-N
MW550.62 g/mol
LogP5.09
Rot. Bonds10

About 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44554980) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID44554980
Molecular FormulaC27H27FN6O4S
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCOCc1cc(CNc2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
InChIInChI=1S/C27H27FN6O4S/c1-4-37-16-20-14-19(15-29-25-13-17(2)31-24-11-12-30-34(24)25)9-10-21(20)22-7-5-6-8-23(22)39(35,36)33-27-26(28)18(3)38-32-27/h5-14,29H,4,15-16H2,1-3H3,(H,32,33)
InChIKeyKKICPHXLEBLOSC-UHFFFAOYSA-N
XLogP5.09
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4,5-Dimethyl-3-isoxazolyl)-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663189
N-(4,5-dimethyl-3-isoxazolyl)-N-[(2-methoxyethoxy)methyl]-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663201
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 44554815
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
CID 44555133
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
CID 44555134
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide
CID 44556242
2-[4-[amino-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 69038128
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide
CID 124168862
2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-3-methyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
CID 171562150
2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
CID 171562158
2-[4-[[5-butyl-3-(1,1-difluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
CID 171562167
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
CID 171562176

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44554980) is 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is CCOCc1cc(CNc2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F.
What is the InChIKey of 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is KKICPHXLEBLOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-4-37-16-20-14-19(15-29-25-13-17(2)31-24-11-12-30-34(24)25)9-10-21(20)22-7-5-6-8-23(22)39(35,36)33-27-26(28)18(3)38-32-27/h5-14,29H,4,15-16H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 550.62 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44554980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).