4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one

C21H28N6O — CID 126910675

IUPAC4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one
SMILESCn1ccc(CN2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)cc1=O
InChIInChI=1S/C21H28N6O/c1-21(2,3)17-5-6-18-22-23-20(27(18)24-17)16-8-11-26(12-9-16)14-15-7-10-25(4)19(28)13-15/h5-7,10,13,16H,8-9,11-12,14H2,1-4H3
InChIKeyCGLYCGOFNFNXPK-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.50
Rot. Bonds3

About 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one

4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one (PubChem CID 126910675) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one
PubChem CID126910675
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one
SMILESCn1ccc(CN2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)cc1=O
InChIInChI=1S/C21H28N6O/c1-21(2,3)17-5-6-18-22-23-20(27(18)24-17)16-8-11-26(12-9-16)14-15-7-10-25(4)19(28)13-15/h5-7,10,13,16H,8-9,11-12,14H2,1-4H3
InChIKeyCGLYCGOFNFNXPK-UHFFFAOYSA-N
XLogP2.50
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[6-(azetidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylpyridin-2-one
CID 126912689
6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910669
6-tert-butyl-3-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910564
3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one
CID 126910659
6-tert-butyl-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910574
5-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126910725
6-tert-butyl-3-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910569
1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
CID 126910752
6-tert-butyl-3-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910639
5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one
CID 126910517
6-tert-butyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910582
6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910617

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one (CID 126910675) is 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one is Cn1ccc(CN2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)cc1=O.
What is the InChIKey of 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one?
The InChIKey is CGLYCGOFNFNXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-21(2,3)17-5-6-18-22-23-20(27(18)24-17)16-8-11-26(12-9-16)14-15-7-10-25(4)19(28)13-15/h5-7,10,13,16H,8-9,11-12,14H2,1-4H3.
What are the key properties of 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one?
4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one has a molecular weight of 380.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 126910675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).