3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide

C26H21N7O — CID 68651918

IUPAC3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide
SMILESN#Cc1ccc(NN=Cc2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)cc1
InChIInChI=1S/C26H21N7O/c27-14-18-9-11-22(12-10-18)33-31-17-24-25(28)29-16-23(32-24)20-7-4-8-21(13-20)26(34)30-15-19-5-2-1-3-6-19/h1-13,16-17,33H,15H2,(H2,28,29)(H,30,34)
InChIKeyNDOHKWOUFNUDDQ-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.97
Rot. Bonds7

About 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide

3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide (PubChem CID 68651918) has the molecular formula C26H21N7O and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide.

Molecular Properties

Compound Name3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide
PubChem CID68651918
Molecular FormulaC26H21N7O
Molecular Weight447.50 g/mol
Exact Mass447.18
IUPAC Name3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide
SMILESN#Cc1ccc(NN=Cc2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)cc1
InChIInChI=1S/C26H21N7O/c27-14-18-9-11-22(12-10-18)33-31-17-24-25(28)29-16-23(32-24)20-7-4-8-21(13-20)26(34)30-15-19-5-2-1-3-6-19/h1-13,16-17,33H,15H2,(H2,28,29)(H,30,34)
InChIKeyNDOHKWOUFNUDDQ-UHFFFAOYSA-N
XLogP3.97
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-amino-6-[(E)-(diaminomethylidenehydrazinylidene)methyl]pyrazin-2-yl]-N-benzylbenzamide
CID 87530745
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 140507460
2-[2-[2-[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazin-2-yl]ethylidene]hydrazinyl]acetic acid
CID 68801356
3-[5-amino-6-(1,5-diphenyl-1,2,4-triazol-3-yl)pyrazin-2-yl]-N-benzylbenzamide
CID 68650987
3-[5-amino-6-[1-(methyldiazenyl)ethyl]pyrazin-2-yl]-N-benzylbenzamide
CID 91486807
N-benzyl-3-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide
CID 9253189
3-[5-amino-6-[2-(4-methylphenyl)acetyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68650974
3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68650751
3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 90946975
3-amino-N-[(4-cyanophenyl)methyl]benzamide
CID 54937872
3-[5-amino-6-[4-(dimethylamino)benzoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68651666

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide?
The IUPAC name of 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide (CID 68651918) is 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide.
What is the SMILES notation for 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide?
The canonical SMILES for 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide is N#Cc1ccc(NN=Cc2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)cc1.
What is the InChIKey of 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide?
The InChIKey is NDOHKWOUFNUDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O/c27-14-18-9-11-22(12-10-18)33-31-17-24-25(28)29-16-23(32-24)20-7-4-8-21(13-20)26(34)30-15-19-5-2-1-3-6-19/h1-13,16-17,33H,15H2,(H2,28,29)(H,30,34).
What are the key properties of 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide?
3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide has a molecular weight of 447.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[[(4-cyanophenyl)hydrazinylidene]methyl]pyrazin-2-yl]-N-benzylbenzamide is sourced from PubChem (CID 68651918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).