[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate

C26H33N7O3S — CID 122648090

IUPAC[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNCCN(C)C)cc1)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N
InChIInChI=1S/C26H33N7O3S/c1-17(2)37(34,35)21-11-9-19(10-12-21)22-16-31-24(27)23(32-22)26(29)36-25(28)20-7-5-18(6-8-20)15-30-13-14-33(3)4/h5-12,16-17,28-30H,13-15H2,1-4H3,(H2,27,31)/b28-25+,29-26-
InChIKeyACTMMXPRLGNGKV-MGZNUUIQSA-N
MW523.66 g/mol
LogP2.93
Rot. Bonds10

About [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate

[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate (PubChem CID 122648090) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate.

Molecular Properties

Compound Name[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
PubChem CID122648090
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNCCN(C)C)cc1)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N
InChIInChI=1S/C26H33N7O3S/c1-17(2)37(34,35)21-11-9-19(10-12-21)22-16-31-24(27)23(32-22)26(29)36-25(28)20-7-5-18(6-8-20)15-30-13-14-33(3)4/h5-12,16-17,28-30H,13-15H2,1-4H3,(H2,27,31)/b28-25+,29-26-
InChIKeyACTMMXPRLGNGKV-MGZNUUIQSA-N
XLogP2.93
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648074
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate
CID 122648020
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158267904
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
3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 159357860
[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 157497569
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride
CID 71548356
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;dihydrochloride
CID 71547631
(1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol
CID 54597160
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726
1-(3-methylpiperidin-1-yl)ethenyl (2Z)-3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbohydrazonate
CID 89062498

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?
The IUPAC name of [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate (CID 122648090) is [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate.
What is the SMILES notation for [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?
The canonical SMILES for [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNCCN(C)C)cc1)c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N.
What is the InChIKey of [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?
The InChIKey is ACTMMXPRLGNGKV-MGZNUUIQSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-17(2)37(34,35)21-11-9-19(10-12-21)22-16-31-24(27)23(32-22)26(29)36-25(28)20-7-5-18(6-8-20)15-30-13-14-33(3)4/h5-12,16-17,28-30H,13-15H2,1-4H3,(H2,27,31)/b28-25+,29-26-.
What are the key properties of [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate?
[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate has a molecular weight of 523.66 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate is sourced from PubChem (CID 122648090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).