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

C38H50N10O6 — CID 146445788

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

4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146445788) has the molecular formula C38H50N10O6 and a molecular weight of 742.88 g/mol. Its IUPAC name is 4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146445788
• Molecular Formula: C38H50N10O6
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.39
• IUPAC Name: 4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: COCCOCCOCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C38H50N10O6/c1-27(21-46-26-40-25-43-46)54-36-17-28(3-4-29(36)18-39)30-19-41-38(42-20-30)44-35-22-47(45-37(35)53-16-15-51-14-13-50-12-11-49-2)31-5-7-32(8-6-31)48-33-9-10-34(48)24-52-23-33/h3-4,17,19-20,22,25-27,31-34H,5-16,21,23-24H2,1-2H3,(H,41,42,44)/t27?,31?,32?,33-,34+
• InChIKey: JSQDXZMNWXFEPO-XSGPKHNQSA-N
• XLogP: 4.42
• TPSA: 168.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (CID 146445788) is 4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

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

The canonical SMILES for 4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is COCCOCCOCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cncn3)c2)cn1.

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

The InChIKey is JSQDXZMNWXFEPO-XSGPKHNQSA-N. The full InChI is InChI=1S/C38H50N10O6/c1-27(21-46-26-40-25-43-46)54-36-17-28(3-4-29(36)18-39)30-19-41-38(42-20-30)44-35-22-47(45-37(35)53-16-15-51-14-13-50-12-11-49-2)31-5-7-32(8-6-31)48-33-9-10-34(48)24-52-23-33/h3-4,17,19-20,22,25-27,31-34H,5-16,21,23-24H2,1-2H3,(H,41,42,44)/t27?,31?,32?,33-,34+.

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

4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 742.88 g/mol, XLogP of 4.42, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146445788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).