2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one

C21H24N8O — CID 126922534

IUPAC2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNc4cc(=O)n5ccccc5n4)C3)nn12
InChIInChI=1S/C21H24N8O/c1-21(2,3)20-25-24-17-7-8-18(26-29(17)20)27-12-14(13-27)11-22-15-10-19(30)28-9-5-4-6-16(28)23-15/h4-10,14,22H,11-13H2,1-3H3
InChIKeyDLSHZHSSUKDQOG-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.98
Rot. Bonds4

About 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one

2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 126922534) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID126922534
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNc4cc(=O)n5ccccc5n4)C3)nn12
InChIInChI=1S/C21H24N8O/c1-21(2,3)20-25-24-17-7-8-18(26-29(17)20)27-12-14(13-27)11-22-15-10-19(30)28-9-5-4-6-16(28)23-15/h4-10,14,22H,11-13H2,1-3H3
InChIKeyDLSHZHSSUKDQOG-UHFFFAOYSA-N
XLogP1.98
TPSA92.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one (CID 126922534) is 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one is CC(C)(C)c1nnc2ccc(N3CC(CNc4cc(=O)n5ccccc5n4)C3)nn12.
What is the InChIKey of 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DLSHZHSSUKDQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-21(2,3)20-25-24-17-7-8-18(26-29(17)20)27-12-14(13-27)11-22-15-10-19(30)28-9-5-4-6-16(28)23-15/h4-10,14,22H,11-13H2,1-3H3.
What are the key properties of 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one?
2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 404.48 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 126922534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).