5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine

C20H29N9O — CID 69369594

About 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine

5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69369594) has the molecular formula C20H29N9O and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 69369594
• Molecular Formula: C20H29N9O
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.25
• IUPAC Name: 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCOCCn1nc(C)c2nc(N3C[C@@H](C)N[C@@H](C)C3)nc(Nc3ccncn3)c21
• InChI: InChI=1S/C20H29N9O/c1-5-30-9-8-29-18-17(15(4)27-29)25-20(28-10-13(2)23-14(3)11-28)26-19(18)24-16-6-7-21-12-22-16/h6-7,12-14,23H,5,8-11H2,1-4H3,(H,21,22,24,25,26)/t13-,14+
• InChIKey: VEAWOZKTWNBSNI-OKILXGFUSA-N
• XLogP: 1.89
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.89
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 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 69369594) is 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(C)c2nc(N3C[C@@H](C)N[C@@H](C)C3)nc(Nc3ccncn3)c21.

What is the InChIKey of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is VEAWOZKTWNBSNI-OKILXGFUSA-N. The full InChI is InChI=1S/C20H29N9O/c1-5-30-9-8-29-18-17(15(4)27-29)25-20(28-10-13(2)23-14(3)11-28)26-19(18)24-16-6-7-21-12-22-16/h6-7,12-14,23H,5,8-11H2,1-4H3,(H,21,22,24,25,26)/t13-,14+.

What are the key properties of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?

5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 411.51 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69369594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).