5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde

C21H28N4O2 — CID 178140572

IUPAC5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde
SMILESCc1cc(NC2CCC(C=O)N(C)C2)nnc1-c1ccc(C(C)C)cc1O
InChIInChI=1S/C21H28N4O2/c1-13(2)15-5-8-18(19(27)10-15)21-14(3)9-20(23-24-21)22-16-6-7-17(12-26)25(4)11-16/h5,8-10,12-13,16-17,27H,6-7,11H2,1-4H3,(H,22,23)
InChIKeyZQANOJCDXDIIPX-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.35
Rot. Bonds5

About 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde

5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde (PubChem CID 178140572) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde
PubChem CID178140572
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde
SMILESCc1cc(NC2CCC(C=O)N(C)C2)nnc1-c1ccc(C(C)C)cc1O
InChIInChI=1S/C21H28N4O2/c1-13(2)15-5-8-18(19(27)10-15)21-14(3)9-20(23-24-21)22-16-6-7-17(12-26)25(4)11-16/h5,8-10,12-13,16-17,27H,6-7,11H2,1-4H3,(H,22,23)
InChIKeyZQANOJCDXDIIPX-UHFFFAOYSA-N
XLogP3.35
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 178141032
ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140541
2-[2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140776
(2R,5R)-5-[[6-(4-ethyl-2-hydroxyphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140406
3-[(3R)-3-[[6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 178140377
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
CID 170442521
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-phenylphenol
CID 170442310
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-5-ol
CID 164544832
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
5-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 164544830
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde?
The IUPAC name of 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde (CID 178140572) is 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde.
What is the SMILES notation for 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde?
The canonical SMILES for 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde is Cc1cc(NC2CCC(C=O)N(C)C2)nnc1-c1ccc(C(C)C)cc1O.
What is the InChIKey of 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde?
The InChIKey is ZQANOJCDXDIIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13(2)15-5-8-18(19(27)10-15)21-14(3)9-20(23-24-21)22-16-6-7-17(12-26)25(4)11-16/h5,8-10,12-13,16-17,27H,6-7,11H2,1-4H3,(H,22,23).
What are the key properties of 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde?
5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde has a molecular weight of 368.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde is sourced from PubChem (CID 178140572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).