2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide

C21H23FN4O2S — CID 144679063

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide
SMILESCC(C)(CO)CNS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C21H23FN4O2S/c1-21(2,13-27)12-26-29(28)19-6-4-3-5-15(19)14-7-8-16(17(22)9-14)18-10-25-20(23)11-24-18/h3-11,26-27H,12-13H2,1-2H3,(H2,23,25)
InChIKeyKBNWQGHQYABXKN-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.16
Rot. Bonds7

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide (PubChem CID 144679063) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide
PubChem CID144679063
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide
SMILESCC(C)(CO)CNS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C21H23FN4O2S/c1-21(2,13-27)12-26-29(28)19-6-4-3-5-15(19)14-7-8-16(17(22)9-14)18-10-25-20(23)11-24-18/h3-11,26-27H,12-13H2,1-2H3,(H2,23,25)
InChIKeyKBNWQGHQYABXKN-UHFFFAOYSA-N
XLogP3.16
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide
CID 137395950
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfinamide
CID 137395613
N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide
CID 138711929
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-pyridin-3-ylbenzenesulfinamide
CID 138711674
5-[2-fluoro-4-(2-pyrrolidin-1-ylsulfinylphenyl)phenyl]pyrazin-2-amine
CID 137395622
N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide
CID 138711534
5-[2-fluoro-4-(2-thiomorpholin-4-ylsulfinylphenyl)phenyl]pyrazin-2-amine
CID 137395844
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide
CID 134231963
S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate
CID 131733122
5-[2-fluoro-4-[2-(pyrimidin-2-ylsulfinylmethyl)phenyl]phenyl]pyrazin-2-amine
CID 137396074
N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide
CID 137395916
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-N-ethylmethanesulfonamide
CID 90313025

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide (CID 144679063) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide is CC(C)(CO)CNS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide?
The InChIKey is KBNWQGHQYABXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-21(2,13-27)12-26-29(28)19-6-4-3-5-15(19)14-7-8-16(17(22)9-14)18-10-25-20(23)11-24-18/h3-11,26-27H,12-13H2,1-2H3,(H2,23,25).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide has a molecular weight of 414.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide is sourced from PubChem (CID 144679063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).