1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine

C23H34N8O — CID 46888659

About 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine

1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 46888659) has the molecular formula C23H34N8O and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
• PubChem CID: 46888659
• Molecular Formula: C23H34N8O
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.29
• IUPAC Name: 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
• SMILES: CCOCCn1nc(CC)c2nc(NCC3CCNCC3)nc(Nc3cc(C)ccn3)c21
• InChI: InChI=1S/C23H34N8O/c1-4-18-20-21(31(30-18)12-13-32-5-2)22(27-19-14-16(3)6-11-25-19)29-23(28-20)26-15-17-7-9-24-10-8-17/h6,11,14,17,24H,4-5,7-10,12-13,15H2,1-3H3,(H2,25,26,27,28,29)
• InChIKey: XDLYAHVCLXQTFX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 101.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 46888659) is 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine.

What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCOCCn1nc(CC)c2nc(NCC3CCNCC3)nc(Nc3cc(C)ccn3)c21.

What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The InChIKey is XDLYAHVCLXQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O/c1-4-18-20-21(31(30-18)12-13-32-5-2)22(27-19-14-16(3)6-11-25-19)29-23(28-20)26-15-17-7-9-24-10-8-17/h6,11,14,17,24H,4-5,7-10,12-13,15H2,1-3H3,(H2,25,26,27,28,29).

What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?

1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 438.58 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethoxyethyl)-3-ethyl-7-N-(4-methyl-2-pyridinyl)-5-N-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 46888659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).