4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol

C24H36N10O2 — CID 69052399

About 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol

4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol (PubChem CID 69052399) has the molecular formula C24H36N10O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol
• PubChem CID: 69052399
• Molecular Formula: C24H36N10O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.30
• IUPAC Name: 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol
• SMILES: CCOCCn1nc(N(C)C2CCC(O)CC2)c2nc(N3CCNCC3)nc(Nc3ccncn3)c21
• InChI: InChI=1S/C24H36N10O2/c1-3-36-15-14-34-21-20(23(31-34)32(2)17-4-6-18(35)7-5-17)29-24(33-12-10-25-11-13-33)30-22(21)28-19-8-9-26-16-27-19/h8-9,16-18,25,35H,3-7,10-15H2,1-2H3,(H,26,27,28,29,30)
• InChIKey: TYLNVZZUZMJCIZ-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 129.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol?

The IUPAC name of 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol (CID 69052399) is 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol?

The canonical SMILES for 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol is CCOCCn1nc(N(C)C2CCC(O)CC2)c2nc(N3CCNCC3)nc(Nc3ccncn3)c21.

What is the InChIKey of 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol?

The InChIKey is TYLNVZZUZMJCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N10O2/c1-3-36-15-14-34-21-20(23(31-34)32(2)17-4-6-18(35)7-5-17)29-24(33-12-10-25-11-13-33)30-22(21)28-19-8-9-26-16-27-19/h8-9,16-18,25,35H,3-7,10-15H2,1-2H3,(H,26,27,28,29,30).

What are the key properties of 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol?

4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol has a molecular weight of 496.62 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2-ethoxyethyl)-5-piperazin-1-yl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-3-yl]-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 69052399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).