3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

C27H36N6 — CID 166548718

IUPAC3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC/C=c1/c(C)nnc(NCc2cccc(C#N)c2C)/c1=C/C(=C/CC)N1CCN(C)CC1C
InChIInChI=1S/C27H36N6/c1-7-10-24(33-14-13-32(6)18-19(33)3)15-26-25(8-2)21(5)30-31-27(26)29-17-23-12-9-11-22(16-28)20(23)4/h8-12,15,19H,7,13-14,17-18H2,1-6H3,(H,29,31)/b24-10-,25-8-,26-15+
InChIKeyZQDKODHUOZJLQZ-VLRNKLHCSA-N
MW444.63 g/mol
LogP3.09
Rot. Bonds6

About 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 166548718) has the molecular formula C27H36N6 and a molecular weight of 444.63 g/mol. Its IUPAC name is 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
PubChem CID166548718
Molecular FormulaC27H36N6
Molecular Weight444.63 g/mol
Exact Mass444.30
IUPAC Name3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC/C=c1/c(C)nnc(NCc2cccc(C#N)c2C)/c1=C/C(=C/CC)N1CCN(C)CC1C
InChIInChI=1S/C27H36N6/c1-7-10-24(33-14-13-32(6)18-19(33)3)15-26-25(8-2)21(5)30-31-27(26)29-17-23-12-9-11-22(16-28)20(23)4/h8-12,15,19H,7,13-14,17-18H2,1-6H3,(H,29,31)/b24-10-,25-8-,26-15+
InChIKeyZQDKODHUOZJLQZ-VLRNKLHCSA-N
XLogP3.09
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (CID 166548718) is 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is C/C=c1/c(C)nnc(NCc2cccc(C#N)c2C)/c1=C/C(=C/CC)N1CCN(C)CC1C.
What is the InChIKey of 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The InChIKey is ZQDKODHUOZJLQZ-VLRNKLHCSA-N. The full InChI is InChI=1S/C27H36N6/c1-7-10-24(33-14-13-32(6)18-19(33)3)15-26-25(8-2)21(5)30-31-27(26)29-17-23-12-9-11-22(16-28)20(23)4/h8-12,15,19H,7,13-14,17-18H2,1-6H3,(H,29,31)/b24-10-,25-8-,26-15+.
What are the key properties of 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 444.63 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 166548718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).