2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide

C20H21FN4O3S — CID 137395950

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide
SMILESCC(CO)(CO)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C20H21FN4O3S/c1-20(11-26,12-27)25-29(28)18-5-3-2-4-14(18)13-6-7-15(16(21)8-13)17-9-24-19(22)10-23-17/h2-10,25-27H,11-12H2,1H3,(H2,22,24)
InChIKeyHWPRCNJZZAPGJP-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.89
Rot. Bonds7

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide (PubChem CID 137395950) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide
PubChem CID137395950
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide
SMILESCC(CO)(CO)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C20H21FN4O3S/c1-20(11-26,12-27)25-29(28)18-5-3-2-4-14(18)13-6-7-15(16(21)8-13)17-9-24-19(22)10-23-17/h2-10,25-27H,11-12H2,1H3,(H2,22,24)
InChIKeyHWPRCNJZZAPGJP-UHFFFAOYSA-N
XLogP1.89
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide
CID 144679063
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
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
tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate
CID 90326401

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide (CID 137395950) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide is CC(CO)(CO)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide?
The InChIKey is HWPRCNJZZAPGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-20(11-26,12-27)25-29(28)18-5-3-2-4-14(18)13-6-7-15(16(21)8-13)17-9-24-19(22)10-23-17/h2-10,25-27H,11-12H2,1H3,(H2,22,24).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide has a molecular weight of 416.48 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfinamide is sourced from PubChem (CID 137395950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).