3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine

C23H33N9O2 — CID 70323709

About 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine

3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 70323709) has the molecular formula C23H33N9O2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 70323709
• Molecular Formula: C23H33N9O2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.28
• IUPAC Name: 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCOCCn1nc(CCOCC2CC2)c2nc(N3CCNCC3)nc(Nc3ccncn3)c21
• InChI: InChI=1S/C23H33N9O2/c1-2-33-14-12-32-21-20(18(30-32)6-13-34-15-17-3-4-17)28-23(31-10-8-24-9-11-31)29-22(21)27-19-5-7-25-16-26-19/h5,7,16-17,24H,2-4,6,8-15H2,1H3,(H,25,26,27,28,29)
• InChIKey: UMALBNNWEUBENQ-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
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 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 70323709) is 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(CCOCC2CC2)c2nc(N3CCNCC3)nc(Nc3ccncn3)c21.

What is the InChIKey of 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is UMALBNNWEUBENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N9O2/c1-2-33-14-12-32-21-20(18(30-32)6-13-34-15-17-3-4-17)28-23(31-10-8-24-9-11-31)29-22(21)27-19-5-7-25-16-26-19/h5,7,16-17,24H,2-4,6,8-15H2,1H3,(H,25,26,27,28,29).

What are the key properties of 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?

3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 467.58 g/mol, XLogP of 1.78, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 70323709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).