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

C26H33N7OS — CID 59471812

IUPAC[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNCCN(C)C)cc1)c1nc(-c2ccc(SC(C)C)cc2)cnc1N
InChIInChI=1S/C26H33N7OS/c1-17(2)35-21-11-9-19(10-12-21)22-16-31-24(27)23(32-22)26(29)34-25(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-
InChIKeyQBXWZIFJUGKJKZ-MGZNUUIQSA-N
MW491.67 g/mol
LogP4.25
Rot. Bonds10

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

[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate (PubChem CID 59471812) has the molecular formula C26H33N7OS and a molecular weight of 491.67 g/mol. Its IUPAC name is [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate.

Molecular Properties

Compound Name[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate
PubChem CID59471812
Molecular FormulaC26H33N7OS
Molecular Weight491.67 g/mol
Exact Mass491.25
IUPAC Name[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNCCN(C)C)cc1)c1nc(-c2ccc(SC(C)C)cc2)cnc1N
InChIInChI=1S/C26H33N7OS/c1-17(2)35-21-11-9-19(10-12-21)22-16-31-24(27)23(32-22)26(29)34-25(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-
InChIKeyQBXWZIFJUGKJKZ-MGZNUUIQSA-N
XLogP4.25
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate?
The IUPAC name of [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate (CID 59471812) is [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate.
What is the SMILES notation for [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate?
The canonical SMILES for [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNCCN(C)C)cc1)c1nc(-c2ccc(SC(C)C)cc2)cnc1N.
What is the InChIKey of [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate?
The InChIKey is QBXWZIFJUGKJKZ-MGZNUUIQSA-N. The full InChI is InChI=1S/C26H33N7OS/c1-17(2)35-21-11-9-19(10-12-21)22-16-31-24(27)23(32-22)26(29)34-25(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-ylsulfanylphenyl)pyrazine-2-carboximidate?
[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate has a molecular weight of 491.67 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate is sourced from PubChem (CID 59471812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).