2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

C21H22N8O2 — CID 126925948

About 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 126925948) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
• PubChem CID: 126925948
• Molecular Formula: C21H22N8O2
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.19
• IUPAC Name: 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
• SMILES: COCc1cc(N2CCCC2Cn2nc(-c3cccnc3)ccc2=O)n2ncnc2n1
• InChI: InChI=1S/C21H22N8O2/c1-31-13-16-10-19(29-21(25-16)23-14-24-29)27-9-3-5-17(27)12-28-20(30)7-6-18(26-28)15-4-2-8-22-11-15/h2,4,6-8,10-11,14,17H,3,5,9,12-13H2,1H3
• InChIKey: XOGMMOAETHEDRR-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 103.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The IUPAC name of 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (CID 126925948) is 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.

What is the SMILES notation for 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The canonical SMILES for 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is COCc1cc(N2CCCC2Cn2nc(-c3cccnc3)ccc2=O)n2ncnc2n1.

What is the InChIKey of 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The InChIKey is XOGMMOAETHEDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-31-13-16-10-19(29-21(25-16)23-14-24-29)27-9-3-5-17(27)12-28-20(30)7-6-18(26-28)15-4-2-8-22-11-15/h2,4,6-8,10-11,14,17H,3,5,9,12-13H2,1H3.

What are the key properties of 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 418.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 126925948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).