4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

C36H49N11O6 — CID 146446544

About 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146446544) has the molecular formula C36H49N11O6 and a molecular weight of 731.86 g/mol. Its IUPAC name is 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146446544
• Molecular Formula: C36H49N11O6
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.39
• IUPAC Name: 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: COCCOCCOCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C36H49N11O6/c1-27(24-46-26-40-43-44-46)53-34-20-28(4-5-29(34)21-37)30-22-38-36(39-23-30)41-33-25-47(32-8-6-31(7-9-32)45-10-14-50-15-11-45)42-35(33)52-13-3-12-49-18-19-51-17-16-48-2/h4-5,20,22-23,25-27,31-32H,3,6-19,24H2,1-2H3,(H,38,39,41)
• InChIKey: HDPQLFNHGGJBJG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 181.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146446544) is 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

What is the SMILES notation for 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The canonical SMILES for 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is COCCOCCOCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is HDPQLFNHGGJBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N11O6/c1-27(24-46-26-40-43-44-46)53-34-20-28(4-5-29(34)21-37)30-22-38-36(39-23-30)41-33-25-47(32-8-6-31(7-9-32)45-10-14-50-15-11-45)42-35(33)52-13-3-12-49-18-19-51-17-16-48-2/h4-5,20,22-23,25-27,31-32H,3,6-19,24H2,1-2H3,(H,38,39,41).

What are the key properties of 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 731.86 g/mol, XLogP of 3.67, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146446544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).