N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide

C25H30FN5O2S — CID 138711534

IUPACN-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide
SMILESCCN(C=O)CCCCC(C)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C25H30FN5O2S/c1-3-31(17-32)13-7-6-8-18(2)30-34(33)24-10-5-4-9-20(24)19-11-12-21(22(26)14-19)23-15-29-25(27)16-28-23/h4-5,9-12,14-18,30H,3,6-8,13H2,1-2H3,(H2,27,29)
InChIKeyMGRQWWZHLCJGFY-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.18
Rot. Bonds12

About N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide

N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide (PubChem CID 138711534) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide.

Molecular Properties

Compound NameN-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide
PubChem CID138711534
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC NameN-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide
SMILESCCN(C=O)CCCCC(C)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C25H30FN5O2S/c1-3-31(17-32)13-7-6-8-18(2)30-34(33)24-10-5-4-9-20(24)19-11-12-21(22(26)14-19)23-15-29-25(27)16-28-23/h4-5,9-12,14-18,30H,3,6-8,13H2,1-2H3,(H2,27,29)
InChIKeyMGRQWWZHLCJGFY-UHFFFAOYSA-N
XLogP4.18
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide
CID 138711929
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfinamide
CID 137395613
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-(3-hydroxy-2,2-dimethylpropyl)benzenesulfinamide
CID 144679063
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-pyridin-3-ylbenzenesulfinamide
CID 138711674
N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]hexane-1-sulfinamide
CID 137395916
5-[2-fluoro-4-(2-pyrrolidin-1-ylsulfinylphenyl)phenyl]pyrazin-2-amine
CID 137395622
5-[2-fluoro-4-(2-thiomorpholin-4-ylsulfinylphenyl)phenyl]pyrazin-2-amine
CID 137395844
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-N-ethylmethanesulfonamide
CID 90313025
5-[2-fluoro-4-[2-(pyrimidin-2-ylsulfinylmethyl)phenyl]phenyl]pyrazin-2-amine
CID 137396074
5-[2-fluoro-4-[2-(propan-2-ylsulfanylmethyl)phenyl]phenyl]pyrazin-2-amine;hydrochloride
CID 90312683
S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate
CID 131733122

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide?
The IUPAC name of N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide (CID 138711534) is N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide.
What is the SMILES notation for N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide?
The canonical SMILES for N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide is CCN(C=O)CCCCC(C)NS(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide?
The InChIKey is MGRQWWZHLCJGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-3-31(17-32)13-7-6-8-18(2)30-34(33)24-10-5-4-9-20(24)19-11-12-21(22(26)14-19)23-15-29-25(27)16-28-23/h4-5,9-12,14-18,30H,3,6-8,13H2,1-2H3,(H2,27,29).
What are the key properties of N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide?
N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide has a molecular weight of 483.61 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfinylamino]hexyl]-N-ethylformamide is sourced from PubChem (CID 138711534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).