3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate

C22H38N6O5S — CID 159322347

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H30N6O4S.H2O.3H2/c1-13(2)33(30)15-8-6-14(7-9-15)16-12-27-19(24)18(28-16)20(25)31-17(23)10-11-26-21(29)32-22(3,4)5;;;;/h6-9,12-13,23,25H,10-11H2,1-5H3,(H2,24,27)(H,26,29);1H2;3*1H/b23-17+,25-20-;;;;
InChIKeyFXWAQLUMGBSYNB-NVBQATIRSA-N
MW498.65 g/mol
LogP3.39
Rot. Bonds7

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate (PubChem CID 159322347) has the molecular formula C22H38N6O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
PubChem CID159322347
Molecular FormulaC22H38N6O5S
Molecular Weight498.65 g/mol
Exact Mass498.26
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H30N6O4S.H2O.3H2/c1-13(2)33(30)15-8-6-14(7-9-15)16-12-27-19(24)18(28-16)20(25)31-17(23)10-11-26-21(29)32-22(3,4)5;;;;/h6-9,12-13,23,25H,10-11H2,1-5H3,(H2,24,27)(H,26,29);1H2;3*1H/b23-17+,25-20-;;;;
InChIKeyFXWAQLUMGBSYNB-NVBQATIRSA-N
XLogP3.39
TPSA195.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158702622
[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158040198
[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648074
tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 59471855
tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate
CID 159416198
[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648090
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
CID 138494642
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
CID 12715856
benzenecarboximidoyl 3-amino-6-(2-methylsulfanylphenyl)pyrazine-2-carboximidate
CID 89062449
tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate
CID 153368400
methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 145406631
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate (CID 159322347) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate is O.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.[H][H].[H][H].[H][H].
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The InChIKey is FXWAQLUMGBSYNB-NVBQATIRSA-N. The full InChI is InChI=1S/C22H30N6O4S.H2O.3H2/c1-13(2)33(30)15-8-6-14(7-9-15)16-12-27-19(24)18(28-16)20(25)31-17(23)10-11-26-21(29)32-22(3,4)5;;;;/h6-9,12-13,23,25H,10-11H2,1-5H3,(H2,24,27)(H,26,29);1H2;3*1H/b23-17+,25-20-;;;;.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate has a molecular weight of 498.65 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate is sourced from PubChem (CID 159322347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).