2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

C18H25N9O3 — CID 167917176

About 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 167917176) has the molecular formula C18H25N9O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 167917176
• Molecular Formula: C18H25N9O3
• Molecular Weight: 415.46 g/mol
• Exact Mass: 415.21
• IUPAC Name: 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
• SMILES: COCc1noc(CN2CCN(C(=O)Cc3c(C)nc4nc(N)nn4c3C)CC2)n1
• InChI: InChI=1S/C18H25N9O3/c1-11-13(12(2)27-18(20-11)22-17(19)23-27)8-16(28)26-6-4-25(5-7-26)9-15-21-14(10-29-3)24-30-15/h4-10H2,1-3H3,(H2,19,23)
• InChIKey: RROXABWXVFIRLK-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 140.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.46
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (CID 167917176) is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is COCc1noc(CN2CCN(C(=O)Cc3c(C)nc4nc(N)nn4c3C)CC2)n1.

What is the InChIKey of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is RROXABWXVFIRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N9O3/c1-11-13(12(2)27-18(20-11)22-17(19)23-27)8-16(28)26-6-4-25(5-7-26)9-15-21-14(10-29-3)24-30-15/h4-10H2,1-3H3,(H2,19,23).

What are the key properties of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 415.46 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167917176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).