4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

C41H58N10O8 — CID 146446668

About 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146446668) has the molecular formula C41H58N10O8 and a molecular weight of 818.98 g/mol. Its IUPAC name is 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146446668
• Molecular Formula: C41H58N10O8
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.44
• IUPAC Name: 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COCCOCCOCCOCCOCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C41H58N10O8/c1-32(28-50-31-43-30-46-50)59-39-24-33(4-5-34(39)25-42)35-26-44-41(45-27-35)47-38-29-51(37-8-6-36(7-9-37)49-10-14-54-15-11-49)48-40(38)58-13-3-12-53-18-19-56-22-23-57-21-20-55-17-16-52-2/h4-5,24,26-27,29-32,36-37H,3,6-23,28H2,1-2H3,(H,44,45,47)/t32-,36?,37?/m0/s1
• InChIKey: HYTPQEACOSONNW-FDHJJVESSA-N
• XLogP: 4.31
• TPSA: 187.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146446668) is 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is COCCOCCOCCOCCOCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1.

What is the InChIKey of 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is HYTPQEACOSONNW-FDHJJVESSA-N. The full InChI is InChI=1S/C41H58N10O8/c1-32(28-50-31-43-30-46-50)59-39-24-33(4-5-34(39)25-42)35-26-44-41(45-27-35)47-38-29-51(37-8-6-36(7-9-37)49-10-14-54-15-11-49)48-40(38)58-13-3-12-53-18-19-56-22-23-57-21-20-55-17-16-52-2/h4-5,24,26-27,29-32,36-37H,3,6-23,28H2,1-2H3,(H,44,45,47)/t32-,36?,37?/m0/s1.

What are the key properties of 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 818.98 g/mol, XLogP of 4.31, 26 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146446668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).