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

C22H23N5O4 — CID 8632666

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

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8632666) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 8632666
• Molecular Formula: C22H23N5O4
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.18
• IUPAC Name: [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1
• InChI: InChI=1S/C22H23N5O4/c1-13-17(15(3)27-22(26-13)23-12-24-27)8-9-21(29)30-11-20(28)25-14(2)19-10-16-6-4-5-7-18(16)31-19/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,25,28)/t14-/m0/s1
• InChIKey: PIWAHVVIXCBCDH-AWEZNQCLSA-N
• XLogP: 2.84
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8632666) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

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

The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1.

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

The InChIKey is PIWAHVVIXCBCDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13-17(15(3)27-22(26-13)23-12-24-27)8-9-21(29)30-11-20(28)25-14(2)19-10-16-6-4-5-7-18(16)31-19/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,25,28)/t14-/m0/s1.

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

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 421.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8632666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).