[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C22H28N6O3 — CID 7734507

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7734507) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 7734507
• Molecular Formula: C22H28N6O3
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.22
• IUPAC Name: [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: CC[C@H](C)c1ccc(NC(=O)COC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1
• InChI: InChI=1S/C22H28N6O3/c1-5-13(2)16-6-8-17(9-7-16)25-19(29)12-31-20(30)11-10-18-14(3)24-22-26-21(23)27-28(22)15(18)4/h6-9,13H,5,10-12H2,1-4H3,(H2,23,27)(H,25,29)/t13-/m0/s1
• InChIKey: TUTPYSSNXPFDMP-ZDUSSCGKSA-N
• XLogP: 2.95
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7734507) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1.

What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is TUTPYSSNXPFDMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-5-13(2)16-6-8-17(9-7-16)25-19(29)12-31-20(30)11-10-18-14(3)24-22-26-21(23)27-28(22)15(18)4/h6-9,13H,5,10-12H2,1-4H3,(H2,23,27)(H,25,29)/t13-/m0/s1.

What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 424.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7734507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).