1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine

C19H26N8O — CID 126922873

IUPAC1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine
SMILESCOc1nccc(CN(C)C2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)n1
InChIInChI=1S/C19H26N8O/c1-19(2,3)17-23-22-15-6-7-16(24-27(15)17)26-11-14(12-26)25(4)10-13-8-9-20-18(21-13)28-5/h6-9,14H,10-12H2,1-5H3
InChIKeyXBUFUTYRHWYKNE-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.54
Rot. Bonds5

About 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine

1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine (PubChem CID 126922873) has the molecular formula C19H26N8O and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine.

Molecular Properties

Compound Name1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine
PubChem CID126922873
Molecular FormulaC19H26N8O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine
SMILESCOc1nccc(CN(C)C2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)n1
InChIInChI=1S/C19H26N8O/c1-19(2,3)17-23-22-15-6-7-16(24-27(15)17)26-11-14(12-26)25(4)10-13-8-9-20-18(21-13)28-5/h6-9,14H,10-12H2,1-5H3
InChIKeyXBUFUTYRHWYKNE-UHFFFAOYSA-N
XLogP1.54
TPSA84.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-[(2-methyltriazol-4-yl)methyl]azetidin-3-amine
CID 126922835
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(pyrimidin-5-ylmethyl)azetidin-3-amine
CID 126922877
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
CID 126922982
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-cyclobutylpyrimidin-5-yl)methyl]-N-methylazetidin-3-amine
CID 126922870
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methyl-2-propan-2-ylpyrimidin-4-amine
CID 126922991
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2-cyclobutyl-N-methylpyrimidin-4-amine
CID 126923016
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
CID 126922978
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-amine
CID 126922943
N-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyrimidin-4-ylmethyl)azetidin-3-amine
CID 126921334
5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 126922963
3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one
CID 126922967
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126922761

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine?
The IUPAC name of 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine (CID 126922873) is 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine.
What is the SMILES notation for 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine?
The canonical SMILES for 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine is COc1nccc(CN(C)C2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)n1.
What is the InChIKey of 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine?
The InChIKey is XBUFUTYRHWYKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O/c1-19(2,3)17-23-22-15-6-7-16(24-27(15)17)26-11-14(12-26)25(4)10-13-8-9-20-18(21-13)28-5/h6-9,14H,10-12H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine?
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine has a molecular weight of 382.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(2-methoxypyrimidin-4-yl)methyl]-N-methylazetidin-3-amine is sourced from PubChem (CID 126922873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).