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

C21H26N6O3 — CID 8914557

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

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8914557) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 8914557
• Molecular Formula: C21H26N6O3
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.21
• IUPAC Name: [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)N(C)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C21H26N6O3/c1-13-17(15(3)27-21(23-13)24-20(22)25-27)10-11-19(29)30-12-18(28)26(4)14(2)16-8-6-5-7-9-16/h5-9,14H,10-12H2,1-4H3,(H2,22,25)/t14-/m0/s1
• InChIKey: QWLUYWIDDYAWCB-AWEZNQCLSA-N
• XLogP: 2.02
• TPSA: 115.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8914557) is [2-[methyl-[(1S)-1-phenylethyl]amino]-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-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)N(C)[C@@H](C)c1ccccc1.

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

The InChIKey is QWLUYWIDDYAWCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-13-17(15(3)27-21(23-13)24-20(22)25-27)10-11-19(29)30-12-18(28)26(4)14(2)16-8-6-5-7-9-16/h5-9,14H,10-12H2,1-4H3,(H2,22,25)/t14-/m0/s1.

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

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 410.48 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8914557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).