[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate

C27H36FN5O4S — CID 158040198

IUPAC[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CC(C)(C)O)cc2)cnc1C.[H][H]
InChIInChI=1S/C27H32FN5O3S.H2O.H2/c1-16(13-27(3,4)34)37(35)20-9-7-19(8-10-20)23-15-32-17(2)24(33-23)26(30)36-25(29)21-11-6-18(14-31-5)12-22(21)28;;/h6-12,15-16,29-31,34H,13-14H2,1-5H3;1H2;1H/b29-25+,30-26-;;
InChIKeyWCULIPJCSRJOHJ-MXNZBGTGSA-N
MW545.68 g/mol
LogP3.76
Rot. Bonds9

About [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate

[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate (PubChem CID 158040198) has the molecular formula C27H36FN5O4S and a molecular weight of 545.68 g/mol. Its IUPAC name is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate.

Molecular Properties

Compound Name[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate
PubChem CID158040198
Molecular FormulaC27H36FN5O4S
Molecular Weight545.68 g/mol
Exact Mass545.25
IUPAC Name[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CC(C)(C)O)cc2)cnc1C.[H][H]
InChIInChI=1S/C27H32FN5O3S.H2O.H2/c1-16(13-27(3,4)34)37(35)20-9-7-19(8-10-20)23-15-32-17(2)24(33-23)26(30)36-25(29)21-11-6-18(14-31-5)12-22(21)28;;/h6-12,15-16,29-31,34H,13-14H2,1-5H3;1H2;1H/b29-25+,30-26-;;
InChIKeyWCULIPJCSRJOHJ-MXNZBGTGSA-N
XLogP3.76
TPSA163.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate
CID 162169656
[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 157497569
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158702622
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 159322347
[2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate
CID 90726289
N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
CID 70883056
1-[4-(methylaminomethyl)phenyl]ethenyl (2Z)-6-(3-fluoro-4-propan-2-ylsulfanylphenyl)-3-methylpyrazine-2-carbohydrazonate
CID 89062532
1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 160515313
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
CID 138494642
1-[3-fluoro-4-[5-[6-(3-fluoro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 158106761
5-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 135137180
1-[4-[5-[6-(3-fluoro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 159361334

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate?
The IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate (CID 158040198) is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate.
What is the SMILES notation for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate?
The canonical SMILES for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate is O.[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CC(C)(C)O)cc2)cnc1C.[H][H].
What is the InChIKey of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate?
The InChIKey is WCULIPJCSRJOHJ-MXNZBGTGSA-N. The full InChI is InChI=1S/C27H32FN5O3S.H2O.H2/c1-16(13-27(3,4)34)37(35)20-9-7-19(8-10-20)23-15-32-17(2)24(33-23)26(30)36-25(29)21-11-6-18(14-31-5)12-22(21)28;;/h6-12,15-16,29-31,34H,13-14H2,1-5H3;1H2;1H/b29-25+,30-26-;;.
What are the key properties of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate?
[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate has a molecular weight of 545.68 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate is sourced from PubChem (CID 158040198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).