3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

C25H32N6 — CID 166548828

IUPAC3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC=C(/C=c1/c(NCc2cccc(C#N)c2C)nnc(C)/c1=C/C)N(C)C1CCCNC1
InChIInChI=1S/C25H32N6/c1-6-23-19(4)29-30-25(28-15-21-10-7-9-20(14-26)18(21)3)24(23)13-17(2)31(5)22-11-8-12-27-16-22/h6-7,9-10,13,22,27H,2,8,11-12,15-16H2,1,3-5H3,(H,28,30)/b23-6-,24-13+
InChIKeyVXIBRQJHSRMWGJ-AHGOSRIYSA-N
MW416.57 g/mol
LogP2.36
Rot. Bonds6

About 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 166548828) has the molecular formula C25H32N6 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
PubChem CID166548828
Molecular FormulaC25H32N6
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC=C(/C=c1/c(NCc2cccc(C#N)c2C)nnc(C)/c1=C/C)N(C)C1CCCNC1
InChIInChI=1S/C25H32N6/c1-6-23-19(4)29-30-25(28-15-21-10-7-9-20(14-26)18(21)3)24(23)13-17(2)31(5)22-11-8-12-27-16-22/h6-7,9-10,13,22,27H,2,8,11-12,15-16H2,1,3-5H3,(H,28,30)/b23-6-,24-13+
InChIKeyVXIBRQJHSRMWGJ-AHGOSRIYSA-N
XLogP2.36
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[(3E)-3-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]prop-1-en-2-yl]-N-methylpiperidin-3-amine
CID 166548813
3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548556
3-[[[(4E,5E)-4-(2-chloroprop-2-enylidene)-6-[(dimethylamino)methyl]-5-ethylidenepyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548851
3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548549
butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile
CID 166548927
(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane
CID 166548633
N,2,3-trimethyl-N-piperidin-3-ylbenzamide
CID 54923746
5-ethyl-5,8-dimethyldecan-3-amine;(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(2-methylprop-2-enylidene)pyridazin-3-amine
CID 166548711
3-methyl-2-(piperidin-3-ylamino)benzonitrile
CID 107111395
1-(2-cyanophenyl)-N-ethyl-N-piperidin-3-ylmethanesulfonamide
CID 63637982
N,3-dimethyl-N-piperidin-3-ylbenzamide
CID 60807215
5,6-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carbonitrile
CID 78990540

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (CID 166548828) is 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is C=C(/C=c1/c(NCc2cccc(C#N)c2C)nnc(C)/c1=C/C)N(C)C1CCCNC1.
What is the InChIKey of 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The InChIKey is VXIBRQJHSRMWGJ-AHGOSRIYSA-N. The full InChI is InChI=1S/C25H32N6/c1-6-23-19(4)29-30-25(28-15-21-10-7-9-20(14-26)18(21)3)24(23)13-17(2)31(5)22-11-8-12-27-16-22/h6-7,9-10,13,22,27H,2,8,11-12,15-16H2,1,3-5H3,(H,28,30)/b23-6-,24-13+.
What are the key properties of 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 416.57 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4E,5E)-5-ethylidene-6-methyl-4-[2-[methyl(piperidin-3-yl)amino]prop-2-enylidene]pyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 166548828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).