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

C33H43N9O5 — CID 166761627

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

4-[2-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 166761627) has the molecular formula C33H43N9O5 and a molecular weight of 645.77 g/mol. Its IUPAC name is 4-[2-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]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-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 166761627
• Molecular Formula: C33H43N9O5
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.34
• IUPAC Name: 4-[2-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COCCOCCOCCCOc1nn(C2CCCCC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C33H43N9O5/c1-25(21-41-24-35-23-38-41)47-31-17-26(9-10-27(31)18-34)28-19-36-33(37-20-28)39-30-22-42(29-7-4-3-5-8-29)40-32(30)46-12-6-11-44-15-16-45-14-13-43-2/h9-10,17,19-20,22-25,29H,3-8,11-16,21H2,1-2H3,(H,36,37,39)/t25-/m0/s1
• InChIKey: AVASHVRRYARHGC-VWLOTQADSA-N
• XLogP: 4.97
• TPSA: 156.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]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-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (CID 166761627) is 4-[2-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]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-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]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-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is COCCOCCOCCCOc1nn(C2CCCCC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1.

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

The InChIKey is AVASHVRRYARHGC-VWLOTQADSA-N. The full InChI is InChI=1S/C33H43N9O5/c1-25(21-41-24-35-23-38-41)47-31-17-26(9-10-27(31)18-34)28-19-36-33(37-20-28)39-30-22-42(29-7-4-3-5-8-29)40-32(30)46-12-6-11-44-15-16-45-14-13-43-2/h9-10,17,19-20,22-25,29H,3-8,11-16,21H2,1-2H3,(H,36,37,39)/t25-/m0/s1.

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

4-[2-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]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 645.77 g/mol, XLogP of 4.97, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-cyclohexyl-3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]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 166761627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).