3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile

C26H27N5O — CID 166548761

IUPAC3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile
SMILESC=C(/C=c1/c(N[C@H](C)c2cccc(C#N)c2C)nnc(C)/c1=C/C)c1ccc(=O)n(C)c1
InChIInChI=1S/C26H27N5O/c1-7-22-19(5)29-30-26(28-18(4)23-10-8-9-20(14-27)17(23)3)24(22)13-16(2)21-11-12-25(32)31(6)15-21/h7-13,15,18H,2H2,1,3-6H3,(H,28,30)/b22-7-,24-13+/t18-/m1/s1
InChIKeyHOHGAXDOWPVIKN-MLPCJUODSA-N
MW425.54 g/mol
LogP3.13
Rot. Bonds5

About 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 166548761) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID166548761
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile
SMILESC=C(/C=c1/c(N[C@H](C)c2cccc(C#N)c2C)nnc(C)/c1=C/C)c1ccc(=O)n(C)c1
InChIInChI=1S/C26H27N5O/c1-7-22-19(5)29-30-26(28-18(4)23-10-8-9-20(14-27)17(23)3)24(22)13-16(2)21-11-12-25(32)31(6)15-21/h7-13,15,18H,2H2,1,3-6H3,(H,28,30)/b22-7-,24-13+/t18-/m1/s1
InChIKeyHOHGAXDOWPVIKN-MLPCJUODSA-N
XLogP3.13
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile
CID 166548687
3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
CID 170700179
3-[(1R)-1-[(1,8-dimethyl-2-oxo-3-propan-2-ylimidazo[4,5-g]phthalazin-5-yl)amino]ethyl]-2-methylbenzonitrile
CID 169194814
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
3-[(1R)-1-[[7-(3-hydroxy-3-methylazetidin-1-yl)-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156527559
3-[(1R)-1-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156526909
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
CID 171521653
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-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548718
2-methyl-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
CID 168954211
2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile (CID 166548761) is 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile is C=C(/C=c1/c(N[C@H](C)c2cccc(C#N)c2C)nnc(C)/c1=C/C)c1ccc(=O)n(C)c1.
What is the InChIKey of 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is HOHGAXDOWPVIKN-MLPCJUODSA-N. The full InChI is InChI=1S/C26H27N5O/c1-7-22-19(5)29-30-26(28-18(4)23-10-8-9-20(14-27)17(23)3)24(22)13-16(2)21-11-12-25(32)31(6)15-21/h7-13,15,18H,2H2,1,3-6H3,(H,28,30)/b22-7-,24-13+/t18-/m1/s1.
What are the key properties of 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 425.54 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(1-methyl-6-oxo-3-pyridinyl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 166548761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).