5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one

C19H29N7O — CID 126922963

IUPAC5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one
SMILESCN(CC1CCC(=O)N1C)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C19H29N7O/c1-19(2,3)18-21-20-15-7-8-16(22-26(15)18)25-11-14(12-25)23(4)10-13-6-9-17(27)24(13)5/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeyJKSLIHFSHROZBQ-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.16
Rot. Bonds4

About 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one

5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 126922963) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one
PubChem CID126922963
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one
SMILESCN(CC1CCC(=O)N1C)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1
InChIInChI=1S/C19H29N7O/c1-19(2,3)18-21-20-15-7-8-16(22-26(15)18)25-11-14(12-25)23(4)10-13-6-9-17(27)24(13)5/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeyJKSLIHFSHROZBQ-UHFFFAOYSA-N
XLogP1.16
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpiperidin-2-one
CID 126921814
1-methyl-5-[[methyl-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]amino]methyl]pyrrolidin-2-one
CID 126920686
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-(oxan-4-ylmethyl)azetidin-3-amine
CID 126922982
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-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-amine
CID 126922943
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-amine
CID 126923078
3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one
CID 126922967
2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]cyclohexan-1-ol
CID 126923036
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
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,1-dimethyltriazole-4-carboxamide
CID 126922663

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 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) is 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one is CN(CC1CCC(=O)N1C)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1.
What is the InChIKey of 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is JKSLIHFSHROZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O/c1-19(2,3)18-21-20-15-7-8-16(22-26(15)18)25-11-14(12-25)23(4)10-13-6-9-17(27)24(13)5/h7-8,13-14H,6,9-12H2,1-5H3.
What are the key properties of 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one?
5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 371.49 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 126922963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).