4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile

C45H66N10O9 — CID 175714045

About 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile

4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile (PubChem CID 175714045) has the molecular formula C45H66N10O9 and a molecular weight of 891.08 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile
• PubChem CID: 175714045
• Molecular Formula: C45H66N10O9
• Molecular Weight: 891.08 g/mol
• Exact Mass: 890.50
• IUPAC Name: 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile
• SMILES: CC[C@H](Oc1cc(-c2cnc(Nc3cn(C4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)nc3OCCCOCCOCCOCCOCCOCCOC)nc2)ccc1C#N)n1cncn1
• InChI: InChI=1S/C45H66N10O9/c1-5-43(55-33-47-32-50-55)64-42-25-36(7-8-37(42)26-46)38-27-48-45(49-28-38)51-41-31-54(40-11-9-39(10-12-40)53-29-34(2)63-35(3)30-53)52-44(41)62-14-6-13-57-17-18-59-21-22-61-24-23-60-20-19-58-16-15-56-4/h7-8,25,27-28,31-35,39-40,43H,5-6,9-24,29-30H2,1-4H3,(H,48,49,51)/t34-,35+,39?,40?,43-/m0/s1
• InChIKey: RDESIMAIURIEOX-ILCBIPCSSA-N
• XLogP: 5.63
• TPSA: 196.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.08
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile?

The IUPAC name of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile (CID 175714045) is 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile.

What is the SMILES notation for 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile?

The canonical SMILES for 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile is CC[C@H](Oc1cc(-c2cnc(Nc3cn(C4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)nc3OCCCOCCOCCOCCOCCOCCOC)nc2)ccc1C#N)n1cncn1.

What is the InChIKey of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile?

The InChIKey is RDESIMAIURIEOX-ILCBIPCSSA-N. The full InChI is InChI=1S/C45H66N10O9/c1-5-43(55-33-47-32-50-55)64-42-25-36(7-8-37(42)26-46)38-27-48-45(49-28-38)51-41-31-54(40-11-9-39(10-12-40)53-29-34(2)63-35(3)30-53)52-44(41)62-14-6-13-57-17-18-59-21-22-61-24-23-60-20-19-58-16-15-56-4/h7-8,25,27-28,31-35,39-40,43H,5-6,9-24,29-30H2,1-4H3,(H,48,49,51)/t34-,35+,39?,40?,43-/m0/s1.

What are the key properties of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile?

4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile has a molecular weight of 891.08 g/mol, XLogP of 5.63, 29 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 175714045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).