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

C27H27FN6O4S — CID 69038128

IUPAC2-[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
SMILESCCOCc1cc(C(N)c2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
InChIInChI=1S/C27H27FN6O4S/c1-4-37-15-19-14-18(26(29)22-13-16(2)31-24-11-12-30-34(22)24)9-10-20(19)21-7-5-6-8-23(21)39(35,36)33-27-25(28)17(3)38-32-27/h5-14,26H,4,15,29H2,1-3H3,(H,32,33)
InChIKeyVJPAADOFUBPHRM-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.53
Rot. Bonds9

About 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

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 (PubChem CID 69038128) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID69038128
Molecular FormulaC27H27FN6O4S
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name2-[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
SMILESCCOCc1cc(C(N)c2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
InChIInChI=1S/C27H27FN6O4S/c1-4-37-15-19-14-18(26(29)22-13-16(2)31-24-11-12-30-34(22)24)9-10-20(19)21-7-5-6-8-23(21)39(35,36)33-27-25(28)17(3)38-32-27/h5-14,26H,4,15,29H2,1-3H3,(H,32,33)
InChIKeyVJPAADOFUBPHRM-UHFFFAOYSA-N
XLogP4.53
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCc1cc(C(N)c2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F.
What is the InChIKey of 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?
The InChIKey is VJPAADOFUBPHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-4-37-15-19-14-18(26(29)22-13-16(2)31-24-11-12-30-34(22)24)9-10-20(19)21-7-5-6-8-23(21)39(35,36)33-27-25(28)17(3)38-32-27/h5-14,26H,4,15,29H2,1-3H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 550.62 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69038128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).