5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one

C21H31N7O3 — CID 157310230

IUPAC5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one
SMILESCC[C@@H](COCCC(=O)N1CCN(c2cnc(C)cn2)CC1)Nc1cn[nH]c(=O)c1C
InChIInChI=1S/C21H31N7O3/c1-4-17(25-18-12-24-26-21(30)16(18)3)14-31-10-5-20(29)28-8-6-27(7-9-28)19-13-22-15(2)11-23-19/h11-13,17H,4-10,14H2,1-3H3,(H2,25,26,30)/t17-/m0/s1
InChIKeyBCYLXKLTHXCRLA-KRWDZBQOSA-N
MW429.53 g/mol
LogP1.12
Rot. Bonds9

About 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one

5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 157310230) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one
PubChem CID157310230
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one
SMILESCC[C@@H](COCCC(=O)N1CCN(c2cnc(C)cn2)CC1)Nc1cn[nH]c(=O)c1C
InChIInChI=1S/C21H31N7O3/c1-4-17(25-18-12-24-26-21(30)16(18)3)14-31-10-5-20(29)28-8-6-27(7-9-28)19-13-22-15(2)11-23-19/h11-13,17H,4-10,14H2,1-3H3,(H2,25,26,30)/t17-/m0/s1
InChIKeyBCYLXKLTHXCRLA-KRWDZBQOSA-N
XLogP1.12
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one 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

5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 162145564
4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
CID 158668395
4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
CID 161123651
4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219090
6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 161148565
4-[[1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219521
4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one
CID 160543529
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354229
5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one
CID 160647071
5-methyl-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 158529969
1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354236

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one?
The IUPAC name of 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one (CID 157310230) is 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one is CC[C@@H](COCCC(=O)N1CCN(c2cnc(C)cn2)CC1)Nc1cn[nH]c(=O)c1C.
What is the InChIKey of 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one?
The InChIKey is BCYLXKLTHXCRLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-4-17(25-18-12-24-26-21(30)16(18)3)14-31-10-5-20(29)28-8-6-27(7-9-28)19-13-22-15(2)11-23-19/h11-13,17H,4-10,14H2,1-3H3,(H2,25,26,30)/t17-/m0/s1.
What are the key properties of 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one?
5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 429.53 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 157310230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).