N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide

C21H21N5O — CID 155481752

IUPACN-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
SMILES[H]/N=C(\C=C\C1CC1)c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1N
InChIInChI=1S/C21H21N5O/c1-12-13(2)20(25-11-15(12)10-22)21(27)26-16-6-8-19(24)17(9-16)18(23)7-5-14-3-4-14/h5-9,11,14,23H,3-4,24H2,1-2H3,(H,26,27)/b7-5+,23-18+
InChIKeyCSDJYFQZEVWTPQ-UUBKZECQSA-N
MW359.43 g/mol
LogP3.74
Rot. Bonds5

About N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide

N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide (PubChem CID 155481752) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
PubChem CID155481752
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC NameN-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
SMILES[H]/N=C(\C=C\C1CC1)c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1N
InChIInChI=1S/C21H21N5O/c1-12-13(2)20(25-11-15(12)10-22)21(27)26-16-6-8-19(24)17(9-16)18(23)7-5-14-3-4-14/h5-9,11,14,23H,3-4,24H2,1-2H3,(H,26,27)/b7-5+,23-18+
InChIKeyCSDJYFQZEVWTPQ-UUBKZECQSA-N
XLogP3.74
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155574887
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169
N-[4-amino-3-(1-methyl-2-oxopyridine-3-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482657
5-cyano-N-[3-[(E)-2-cyclopropylethenyl]-1H-isoindol-5-yl]-3,4-dimethylpyridine-2-carboxamide
CID 167611840
5-cyano-N-[3-[(E)-2-cyclopropylethenyl]-2H-indazol-5-yl]-3,4-dimethylpyridine-2-carboxamide
CID 155482160
5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
CID 155482749
N-(4-amino-3-fluoro-5-methanimidoylphenyl)-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482666
N-[4-amino-3-(oxetane-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482246
N-[4-amino-3-(3-cyclopropylbenzenecarboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482000
5-cyano-3,4-dimethyl-N-[4-(oxan-2-ylamino)-3-(pyrimidine-4-carboximidoyl)phenyl]pyridine-2-carboxamide
CID 155482263
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3-methyl-4-(trifluoromethyl)pyridine-2-carboxamide;molecular hydrogen
CID 155574812
N-[4-amino-3-(6-methylpyridazine-4-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482723

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide?
The IUPAC name of N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide (CID 155481752) is N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide is [H]/N=C(\C=C\C1CC1)c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1N.
What is the InChIKey of N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide?
The InChIKey is CSDJYFQZEVWTPQ-UUBKZECQSA-N. The full InChI is InChI=1S/C21H21N5O/c1-12-13(2)20(25-11-15(12)10-22)21(27)26-16-6-8-19(24)17(9-16)18(23)7-5-14-3-4-14/h5-9,11,14,23H,3-4,24H2,1-2H3,(H,26,27)/b7-5+,23-18+.
What are the key properties of N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide?
N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 155481752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).