2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol

C18H24N4O3S — CID 170442521

IUPAC2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
SMILESCc1cc(N[C@H]2CCCN(C)C2)nnc1-c1ccc(S(C)(=O)=O)cc1O
InChIInChI=1S/C18H24N4O3S/c1-12-9-17(19-13-5-4-8-22(2)11-13)20-21-18(12)15-7-6-14(10-16(15)23)26(3,24)25/h6-7,9-10,13,23H,4-5,8,11H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyZWKBRHXVHBBEKL-ZDUSSCGKSA-N
MW376.48 g/mol
LogP2.07
Rot. Bonds4

About 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol

2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol (PubChem CID 170442521) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol.

Molecular Properties

Compound Name2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
PubChem CID170442521
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
SMILESCc1cc(N[C@H]2CCCN(C)C2)nnc1-c1ccc(S(C)(=O)=O)cc1O
InChIInChI=1S/C18H24N4O3S/c1-12-9-17(19-13-5-4-8-22(2)11-13)20-21-18(12)15-7-6-14(10-16(15)23)26(3,24)25/h6-7,9-10,13,23H,4-5,8,11H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyZWKBRHXVHBBEKL-ZDUSSCGKSA-N
XLogP2.07
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 171586047
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-phenylphenol
CID 170442310
6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-5-ol
CID 164544832
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
CID 175368051
5-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 164544830
2-methyl-6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-(trifluoromethyl)phenol
CID 170381964
5-hydroxy-6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]pyridine-3-carbonitrile
CID 170382205
6-(4-chloro-2-methoxyphenyl)-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 167137954
6-(3-methoxy-4-pyridinyl)-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 167137767
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
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
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol?
The IUPAC name of 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol (CID 170442521) is 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol.
What is the SMILES notation for 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol?
The canonical SMILES for 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol is Cc1cc(N[C@H]2CCCN(C)C2)nnc1-c1ccc(S(C)(=O)=O)cc1O.
What is the InChIKey of 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol?
The InChIKey is ZWKBRHXVHBBEKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-12-9-17(19-13-5-4-8-22(2)11-13)20-21-18(12)15-7-6-14(10-16(15)23)26(3,24)25/h6-7,9-10,13,23H,4-5,8,11H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol?
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol has a molecular weight of 376.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol is sourced from PubChem (CID 170442521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).