3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol

C18H29N7O3S — CID 126912240

IUPAC3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol
SMILESCN(C)c1ccc2nnc(C3CCN(CC4(O)CCN(S(C)(=O)=O)C4)CC3)n2n1
InChIInChI=1S/C18H29N7O3S/c1-22(2)16-5-4-15-19-20-17(25(15)21-16)14-6-9-23(10-7-14)12-18(26)8-11-24(13-18)29(3,27)28/h4-5,14,26H,6-13H2,1-3H3
InChIKeyHYDZWJPCSGJVOZ-UHFFFAOYSA-N
MW423.54 g/mol
LogP-0.23
Rot. Bonds5

About 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol

3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol (PubChem CID 126912240) has the molecular formula C18H29N7O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol
PubChem CID126912240
Molecular FormulaC18H29N7O3S
Molecular Weight423.54 g/mol
Exact Mass423.21
IUPAC Name3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol
SMILESCN(C)c1ccc2nnc(C3CCN(CC4(O)CCN(S(C)(=O)=O)C4)CC3)n2n1
InChIInChI=1S/C18H29N7O3S/c1-22(2)16-5-4-15-19-20-17(25(15)21-16)14-6-9-23(10-7-14)12-18(26)8-11-24(13-18)29(3,27)28/h4-5,14,26H,6-13H2,1-3H3
InChIKeyHYDZWJPCSGJVOZ-UHFFFAOYSA-N
XLogP-0.23
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol
CID 126912235
1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol
CID 126910370
1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 126912236
3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912029
3-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912151
N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912084
3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126911938
6-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]piperidin-2-one
CID 126912047
6-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-2-methylpyridazin-3-one
CID 126912061
4-[2-[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]ethyl]morpholin-3-one
CID 126912161
3-[[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol
CID 126888700
N,N-dimethyl-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912143

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol?
The IUPAC name of 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol (CID 126912240) is 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol.
What is the SMILES notation for 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol?
The canonical SMILES for 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol is CN(C)c1ccc2nnc(C3CCN(CC4(O)CCN(S(C)(=O)=O)C4)CC3)n2n1.
What is the InChIKey of 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol?
The InChIKey is HYDZWJPCSGJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O3S/c1-22(2)16-5-4-15-19-20-17(25(15)21-16)14-6-9-23(10-7-14)12-18(26)8-11-24(13-18)29(3,27)28/h4-5,14,26H,6-13H2,1-3H3.
What are the key properties of 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol?
3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol has a molecular weight of 423.54 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol is sourced from PubChem (CID 126912240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).