1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

C28H30N4O — CID 159605402

IUPAC1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1nncc(C#Cc2cccc(C(=O)Cc3ccc(CN4CCN(C)CC4)cc3)c2)c1C
InChIInChI=1S/C28H30N4O/c1-21-22(2)30-29-19-27(21)12-11-23-5-4-6-26(17-23)28(33)18-24-7-9-25(10-8-24)20-32-15-13-31(3)14-16-32/h4-10,17,19H,13-16,18,20H2,1-3H3
InChIKeyGFALEZXWFSVTAY-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 159605402) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
PubChem CID159605402
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1nncc(C#Cc2cccc(C(=O)Cc3ccc(CN4CCN(C)CC4)cc3)c2)c1C
InChIInChI=1S/C28H30N4O/c1-21-22(2)30-29-19-27(21)12-11-23-5-4-6-26(17-23)28(33)18-24-7-9-25(10-8-24)20-32-15-13-31(3)14-16-32/h4-10,17,19H,13-16,18,20H2,1-3H3
InChIKeyGFALEZXWFSVTAY-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone
CID 162283221
2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone
CID 159405345
ethane;1-[3-[2-(1H-imidazol-5-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1,3-thiazol-5-yl)ethynyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone
CID 162283072
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one
CID 143584979
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
CID 158569619
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147887718

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 159605402) is 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1nncc(C#Cc2cccc(C(=O)Cc3ccc(CN4CCN(C)CC4)cc3)c2)c1C.
What is the InChIKey of 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The InChIKey is GFALEZXWFSVTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-21-22(2)30-29-19-27(21)12-11-23-5-4-6-26(17-23)28(33)18-24-7-9-25(10-8-24)20-32-15-13-31(3)14-16-32/h4-10,17,19H,13-16,18,20H2,1-3H3.
What are the key properties of 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 438.58 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 159605402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).