4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide

C28H31N7O2 — CID 176565439

IUPAC4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide
SMILESC=N/C(=C\C(=N/CNCCO)c1ccnc(C(=O)NC)c1)c1cc(-c2cc(C3CC3)cnn2)ccc1C
InChIInChI=1S/C28H31N7O2/c1-18-4-5-20(25-14-22(16-34-35-25)19-6-7-19)12-23(18)26(29-2)15-24(33-17-31-10-11-36)21-8-9-32-27(13-21)28(37)30-3/h4-5,8-9,12-16,19,31,36H,2,6-7,10-11,17H2,1,3H3,(H,30,37)/b26-15-,33-24+
InChIKeyCZCPPUVADHIIAE-CYUDORLTSA-N
MW497.60 g/mol
LogP3.15
Rot. Bonds11

About 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide

4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide (PubChem CID 176565439) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide
PubChem CID176565439
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide
SMILESC=N/C(=C\C(=N/CNCCO)c1ccnc(C(=O)NC)c1)c1cc(-c2cc(C3CC3)cnn2)ccc1C
InChIInChI=1S/C28H31N7O2/c1-18-4-5-20(25-14-22(16-34-35-25)19-6-7-19)12-23(18)26(29-2)15-24(33-17-31-10-11-36)21-8-9-32-27(13-21)28(37)30-3/h4-5,8-9,12-16,19,31,36H,2,6-7,10-11,17H2,1,3H3,(H,30,37)/b26-15-,33-24+
InChIKeyCZCPPUVADHIIAE-CYUDORLTSA-N
XLogP3.15
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[[amino-(5-cyclopropylpyridazin-3-yl)methylidene]amino]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide
CID 176565447
5-cyclopropyl-N-[3-[2-(2-formyl-4-pyridinyl)-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methylphenyl]pyridazine-3-carboxamide;N-methylmethanamine
CID 176565500
2-[[(Z)-3-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-3-[2-[2-(methylamino)ethoxy]ethylamino]-1-(methylideneamino)prop-2-enylidene]amino]propyl hypofluorite
CID 177153045
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methylphenyl]-5-cyclopropylpyridazine-3-carboxamide
CID 176572579
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-5-cyclopropylpyridazine-3-carboxamide
CID 176572347
4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol
CID 168928553
4-(4-cyclopropyl-2-methylphenoxy)-N-methylpyridine-2-carboxamide
CID 154794734
4-[6-(5-amino-4-fluoro-2-methylphenyl)pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 168928827
N-methyl-4-[2-(2-methylphenyl)ethylamino]pyridine-2-carboxamide
CID 112722856
4-N-(2,5-dimethylphenyl)-2-N-[(4-methylphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085961
2-N-(2,5-dimethylphenyl)-4-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109078888
4-N-cycloheptyl-2-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109079061

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide (CID 176565439) is 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide is C=N/C(=C\C(=N/CNCCO)c1ccnc(C(=O)NC)c1)c1cc(-c2cc(C3CC3)cnn2)ccc1C.
What is the InChIKey of 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CZCPPUVADHIIAE-CYUDORLTSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-18-4-5-20(25-14-22(16-34-35-25)19-6-7-19)12-23(18)26(29-2)15-24(33-17-31-10-11-36)21-8-9-32-27(13-21)28(37)30-3/h4-5,8-9,12-16,19,31,36H,2,6-7,10-11,17H2,1,3H3,(H,30,37)/b26-15-,33-24+.
What are the key properties of 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide?
4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-[(Z)-2-[5-(5-cyclopropylpyridazin-3-yl)-2-methylphenyl]-2-(methylideneamino)ethenyl]-N-[(2-hydroxyethylamino)methyl]carbonimidoyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176565439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).