4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid

C21H29N9O4 — CID 69370190

About 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid

4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 69370190) has the molecular formula C21H29N9O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid
• PubChem CID: 69370190
• Molecular Formula: C21H29N9O4
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.23
• IUPAC Name: 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid
• SMILES: CCOCCn1nc(C(C)O)c2nc(N3CCN(C(=O)O)C(C)C3)nc(Nc3ccncn3)c21
• InChI: InChI=1S/C21H29N9O4/c1-4-34-10-9-30-18-17(16(27-30)14(3)31)25-20(26-19(18)24-15-5-6-22-12-23-15)28-7-8-29(21(32)33)13(2)11-28/h5-6,12-14,31H,4,7-11H2,1-3H3,(H,32,33)(H,22,23,24,25,26)
• InChIKey: GPQDYCDBKPCZOD-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 154.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid (CID 69370190) is 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid is CCOCCn1nc(C(C)O)c2nc(N3CCN(C(=O)O)C(C)C3)nc(Nc3ccncn3)c21.

What is the InChIKey of 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid?

The InChIKey is GPQDYCDBKPCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O4/c1-4-34-10-9-30-18-17(16(27-30)14(3)31)25-20(26-19(18)24-15-5-6-22-12-23-15)28-7-8-29(21(32)33)13(2)11-28/h5-6,12-14,31H,4,7-11H2,1-3H3,(H,32,33)(H,22,23,24,25,26).

What are the key properties of 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid?

4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 471.52 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-ethoxyethyl)-3-(1-hydroxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69370190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).