4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one

C22H24N4O2 — CID 178039903

IUPAC4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one
SMILESC#Cc1cc(-c2cccc(C(=O)N3CCN(C)C(=O)C3CCC)c2)cnc1N
InChIInChI=1S/C22H24N4O2/c1-4-7-19-22(28)25(3)10-11-26(19)21(27)17-9-6-8-16(13-17)18-12-15(5-2)20(23)24-14-18/h2,6,8-9,12-14,19H,4,7,10-11H2,1,3H3,(H2,23,24)
InChIKeyUWXBSUMKULPKPH-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.39
Rot. Bonds4

About 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one

4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one (PubChem CID 178039903) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one
PubChem CID178039903
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one
SMILESC#Cc1cc(-c2cccc(C(=O)N3CCN(C)C(=O)C3CCC)c2)cnc1N
InChIInChI=1S/C22H24N4O2/c1-4-7-19-22(28)25(3)10-11-26(19)21(27)17-9-6-8-16(13-17)18-12-15(5-2)20(23)24-14-18/h2,6,8-9,12-14,19H,4,7,10-11H2,1,3H3,(H2,23,24)
InChIKeyUWXBSUMKULPKPH-UHFFFAOYSA-N
XLogP2.39
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one with MolForge

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Related Compounds

2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
CID 178039714
4-[3-(5-aminopyrazin-2-yl)benzoyl]-1-methyl-3-propylpiperazin-2-one
CID 178039818
4-[3-(6-amino-5-methyl-3-pyridinyl)benzoyl]-1-methyl-3-(2-methylpropyl)piperazin-2-one
CID 178039942
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide
CID 178039845
3-amino-5-[3-[4-methyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039819
3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 70741313
4-(3H-benzimidazole-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
CID 70756865
(3S)-3-butyl-1-methyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 96571377
3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039776
(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one
CID 126428549
3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
CID 70745000

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one?
The IUPAC name of 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one (CID 178039903) is 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one.
What is the SMILES notation for 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one?
The canonical SMILES for 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one is C#Cc1cc(-c2cccc(C(=O)N3CCN(C)C(=O)C3CCC)c2)cnc1N.
What is the InChIKey of 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one?
The InChIKey is UWXBSUMKULPKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-4-7-19-22(28)25(3)10-11-26(19)21(27)17-9-6-8-16(13-17)18-12-15(5-2)20(23)24-14-18/h2,6,8-9,12-14,19H,4,7,10-11H2,1,3H3,(H2,23,24).
What are the key properties of 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one?
4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one has a molecular weight of 376.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one is sourced from PubChem (CID 178039903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).