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

C27H27FN6O3S — CID 44555134

IUPACN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
SMILESCCCc1cc(CNc2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
InChIInChI=1S/C27H27FN6O3S/c1-4-7-20-15-19(16-29-25-14-17(2)31-24-12-13-30-34(24)25)10-11-21(20)22-8-5-6-9-23(22)38(35,36)33-27-26(28)18(3)37-32-27/h5-6,8-15,29H,4,7,16H2,1-3H3,(H,32,33)
InChIKeyAZQZNGYOBOWPJZ-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.51
Rot. Bonds9

About 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

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 (PubChem CID 44555134) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
PubChem CID44555134
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC NameN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
SMILESCCCc1cc(CNc2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
InChIInChI=1S/C27H27FN6O3S/c1-4-7-20-15-19(16-29-25-14-17(2)31-24-12-13-30-34(24)25)10-11-21(20)22-8-5-6-9-23(22)38(35,36)33-27-26(28)18(3)37-32-27/h5-6,8-15,29H,4,7,16H2,1-3H3,(H,32,33)
InChIKeyAZQZNGYOBOWPJZ-UHFFFAOYSA-N
XLogP5.51
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(CNc2cc(C)nc3ccnn23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F.
What is the InChIKey of 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?
The InChIKey is AZQZNGYOBOWPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-4-7-20-15-19(16-29-25-14-17(2)31-24-12-13-30-34(24)25)10-11-21(20)22-8-5-6-9-23(22)38(35,36)33-27-26(28)18(3)37-32-27/h5-6,8-15,29H,4,7,16H2,1-3H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 534.62 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44555134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).