N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide

C23H20FN7O3S — CID 118064027

IUPACN-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide
SMILESC=CS(=O)(=O)N(CCn1nc(-n2ccc3cc(O)c(F)cc32)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H20FN7O3S/c1-2-35(33,34)31(16-6-4-3-5-7-16)11-10-30-22-20(21(25)26-14-27-22)23(28-30)29-9-8-15-12-19(32)17(24)13-18(15)29/h2-9,12-14,32H,1,10-11H2,(H2,25,26,27)
InChIKeyPPQFUPRHOUMHML-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.18
Rot. Bonds7

About N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide

N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide (PubChem CID 118064027) has the molecular formula C23H20FN7O3S and a molecular weight of 493.52 g/mol. Its IUPAC name is N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide
PubChem CID118064027
Molecular FormulaC23H20FN7O3S
Molecular Weight493.52 g/mol
Exact Mass493.13
IUPAC NameN-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide
SMILESC=CS(=O)(=O)N(CCn1nc(-n2ccc3cc(O)c(F)cc32)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H20FN7O3S/c1-2-35(33,34)31(16-6-4-3-5-7-16)11-10-30-22-20(21(25)26-14-27-22)23(28-30)29-9-8-15-12-19(32)17(24)13-18(15)29/h2-9,12-14,32H,1,10-11H2,(H2,25,26,27)
InChIKeyPPQFUPRHOUMHML-UHFFFAOYSA-N
XLogP3.18
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Torkinib
CID 135565635
3-[4-Amino-1-[(1,3-dimethyl-5-phenylpyrazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 130300676
US10172858, Table 2.42
CID 136088604
US10172858, Table 2.16
CID 136088607
US10022376, Example 145
CID 136215121
US10022376, Example 146
CID 136215128
5-(4-amino-1-((5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905307
3-[4-Amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279051
3-[4-Amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279136
3-[4-Amino-1-[(2-ethylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514974
3-[4-Amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514992
3-[4-Amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515008

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide?
The IUPAC name of N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide (CID 118064027) is N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide.
What is the SMILES notation for N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide?
The canonical SMILES for N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide is C=CS(=O)(=O)N(CCn1nc(-n2ccc3cc(O)c(F)cc32)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide?
The InChIKey is PPQFUPRHOUMHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O3S/c1-2-35(33,34)31(16-6-4-3-5-7-16)11-10-30-22-20(21(25)26-14-27-22)23(28-30)29-9-8-15-12-19(32)17(24)13-18(15)29/h2-9,12-14,32H,1,10-11H2,(H2,25,26,27).
What are the key properties of N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide?
N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide has a molecular weight of 493.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide is sourced from PubChem (CID 118064027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).