4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C40H55N11O7 — CID 146446194

About 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146446194) has the molecular formula C40H55N11O7 and a molecular weight of 801.95 g/mol. Its IUPAC name is 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146446194
• Molecular Formula: C40H55N11O7
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.43
• IUPAC Name: 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COCCOCCOCCOCCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C40H55N11O7/c1-29(24-49-28-44-47-48-49)58-38-20-30(4-5-31(38)21-41)32-22-42-40(43-23-32)45-37-25-50(33-6-8-34(9-7-33)51-35-10-11-36(51)27-56-26-35)46-39(37)57-13-3-12-53-16-17-55-19-18-54-15-14-52-2/h4-5,20,22-23,25,28-29,33-36H,3,6-19,24,26-27H2,1-2H3,(H,42,43,45)/t29-,33?,34?,35-,36+/m0/s1
• InChIKey: GFMNLUDQCXZIKV-PKKSGEFSSA-N
• XLogP: 4.22
• TPSA: 190.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	4.22
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-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146446194) is 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COCCOCCOCCOCCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is GFMNLUDQCXZIKV-PKKSGEFSSA-N. The full InChI is InChI=1S/C40H55N11O7/c1-29(24-49-28-44-47-48-49)58-38-20-30(4-5-31(38)21-41)32-22-42-40(43-23-32)45-37-25-50(33-6-8-34(9-7-33)51-35-10-11-36(51)27-56-26-35)46-39(37)57-13-3-12-53-16-17-55-19-18-54-15-14-52-2/h4-5,20,22-23,25,28-29,33-36H,3,6-19,24,26-27H2,1-2H3,(H,42,43,45)/t29-,33?,34?,35-,36+/m0/s1.

What are the key properties of 4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 801.95 g/mol, XLogP of 4.22, 23 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-methoxyethoxy)ethoxy]ethoxy]propoxy]-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146446194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).