1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride

C23H36Cl2N8O2 — CID 68889438

About 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride

1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride (PubChem CID 68889438) has the molecular formula C23H36Cl2N8O2 and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride.

Molecular Properties

• Compound Name: 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride
• PubChem CID: 68889438
• Molecular Formula: C23H36Cl2N8O2
• Molecular Weight: 527.50 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride
• SMILES: CCOCCn1nc(COCC)c2nc(N3CCNC(C)C3)nc(Nc3cc(C)ccn3)c21.Cl.Cl
• InChI: InChI=1S/C23H34N8O2.2ClH/c1-5-32-12-11-31-21-20(18(29-31)15-33-6-2)27-23(30-10-9-24-17(4)14-30)28-22(21)26-19-13-16(3)7-8-25-19;;/h7-8,13,17,24H,5-6,9-12,14-15H2,1-4H3,(H,25,26,27,28);2*1H
• InChIKey: CTSCNBDSHYFWIB-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride?

The IUPAC name of 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride (CID 68889438) is 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride.

What is the SMILES notation for 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride?

The canonical SMILES for 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride is CCOCCn1nc(COCC)c2nc(N3CCNC(C)C3)nc(Nc3cc(C)ccn3)c21.Cl.Cl.

What is the InChIKey of 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride?

The InChIKey is CTSCNBDSHYFWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O2.2ClH/c1-5-32-12-11-31-21-20(18(29-31)15-33-6-2)27-23(30-10-9-24-17(4)14-30)28-22(21)26-19-13-16(3)7-8-25-19;;/h7-8,13,17,24H,5-6,9-12,14-15H2,1-4H3,(H,25,26,27,28);2*1H.

What are the key properties of 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride?

1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride has a molecular weight of 527.50 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-(3-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine;dihydrochloride is sourced from PubChem (CID 68889438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).