[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C28H30N4O3 — CID 46822336

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 46822336) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 46822336
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1ccc(C)c(NC(=O)C(OC(=O)CCc2c(C)nc3cc(C)nn3c2C)c2ccccc2)c1
• InChI: InChI=1S/C28H30N4O3/c1-17-11-12-18(2)24(15-17)30-28(34)27(22-9-7-6-8-10-22)35-26(33)14-13-23-20(4)29-25-16-19(3)31-32(25)21(23)5/h6-12,15-16,27H,13-14H2,1-5H3,(H,30,34)
• InChIKey: SFJGVFDFPTVCBT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 46822336) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1ccc(C)c(NC(=O)C(OC(=O)CCc2c(C)nc3cc(C)nn3c2C)c2ccccc2)c1.

What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is SFJGVFDFPTVCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17-11-12-18(2)24(15-17)30-28(34)27(22-9-7-6-8-10-22)35-26(33)14-13-23-20(4)29-25-16-19(3)31-32(25)21(23)5/h6-12,15-16,27H,13-14H2,1-5H3,(H,30,34).

What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 470.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 46822336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).