3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H28N6O — CID 133490022

IUPAC3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1nnc2ccc(NCc3cccc(CN4CCOCC4)c3)nn12
InChIInChI=1S/C21H28N6O/c1-21(2,3)20-24-23-19-8-7-18(25-27(19)20)22-14-16-5-4-6-17(13-16)15-26-9-11-28-12-10-26/h4-8,13H,9-12,14-15H2,1-3H3,(H,22,25)
InChIKeyUMUHLFHRSYPELV-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.87
Rot. Bonds5

About 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133490022) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133490022
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1nnc2ccc(NCc3cccc(CN4CCOCC4)c3)nn12
InChIInChI=1S/C21H28N6O/c1-21(2,3)20-24-23-19-8-7-18(25-27(19)20)22-14-16-5-4-6-17(13-16)15-26-9-11-28-12-10-26/h4-8,13H,9-12,14-15H2,1-3H3,(H,22,25)
InChIKeyUMUHLFHRSYPELV-UHFFFAOYSA-N
XLogP2.87
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

3-tert-butyl-N-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133487996
3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488187
methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133493565
3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133297513
3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488896
3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489716
3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488234
N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51931109
N-[(2R)-2-morpholin-4-ylpropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 32875134
N-[[3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62974479
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275565

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133490022) is 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)c1nnc2ccc(NCc3cccc(CN4CCOCC4)c3)nn12.
What is the InChIKey of 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is UMUHLFHRSYPELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-21(2,3)20-24-23-19-8-7-18(25-27(19)20)22-14-16-5-4-6-17(13-16)15-26-9-11-28-12-10-26/h4-8,13H,9-12,14-15H2,1-3H3,(H,22,25).
What are the key properties of 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 380.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133490022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).