N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide

C24H24F4N6O3S — CID 45268476

IUPACN-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide
SMILESCCN(CC(O)(CNc1nc(C)nc2c1cnn2-c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24F4N6O3S/c1-3-33(38(36,37)19-11-9-17(25)10-12-19)15-23(35,24(26,27)28)14-29-21-20-13-30-34(18-7-5-4-6-8-18)22(20)32-16(2)31-21/h4-13,35H,3,14-15H2,1-2H3,(H,29,31,32)
InChIKeyXHBTXVJADQMDTA-UHFFFAOYSA-N
MW552.55 g/mol
LogP3.68
Rot. Bonds9

About N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide

N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide (PubChem CID 45268476) has the molecular formula C24H24F4N6O3S and a molecular weight of 552.55 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide
PubChem CID45268476
Molecular FormulaC24H24F4N6O3S
Molecular Weight552.55 g/mol
Exact Mass552.16
IUPAC NameN-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide
SMILESCCN(CC(O)(CNc1nc(C)nc2c1cnn2-c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24F4N6O3S/c1-3-33(38(36,37)19-11-9-17(25)10-12-19)15-23(35,24(26,27)28)14-29-21-20-13-30-34(18-7-5-4-6-8-18)22(20)32-16(2)31-21/h4-13,35H,3,14-15H2,1-2H3,(H,29,31,32)
InChIKeyXHBTXVJADQMDTA-UHFFFAOYSA-N
XLogP3.68
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
4-({5-[(4-aminocyclohexyl)amino]-3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 9825189
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645569
4-({5-[(3-aminocyclohexyl)amino]-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645571
4-[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 650008
4-[2-[[1-(3-Methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 4343614
4-(2-{[1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzenesulfonamide
CID 16033913
4-[2-[[2-[3-(Trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide
CID 49790534
4-[(4-Pyrazolo[5,4-b]pyridin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 70689146
3-[(4-Pyrazolo[5,4-b]pyridin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 70695452
4-fluoro-N-[3-[[[1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 76311163

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide (CID 45268476) is N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide is CCN(CC(O)(CNc1nc(C)nc2c1cnn2-c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide?
The InChIKey is XHBTXVJADQMDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O3S/c1-3-33(38(36,37)19-11-9-17(25)10-12-19)15-23(35,24(26,27)28)14-29-21-20-13-30-34(18-7-5-4-6-8-18)22(20)32-16(2)31-21/h4-13,35H,3,14-15H2,1-2H3,(H,29,31,32).
What are the key properties of N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide?
N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide has a molecular weight of 552.55 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide is sourced from PubChem (CID 45268476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).