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

C₃₁H₄₀N₁₀O₅ — CID 166761598

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

4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 166761598) has the molecular formula C₃₁H₄₀N₁₀O₅ and a molecular weight of 632.73 g/mol. Its IUPAC name is 4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 166761598
• Molecular Formula: C₃₁H₄₀N₁₀O₅
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.32
• IUPAC Name: 4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COCCOCCOCCOc1nn(C2CCCCC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C31H40N10O5/c1-23(20-40-22-35-38-39-40)46-29-16-24(8-9-25(29)17-32)26-18-33-31(34-19-26)36-28-21-41(27-6-4-3-5-7-27)37-30(28)45-15-14-44-13-12-43-11-10-42-2/h8-9,16,18-19,21-23,27H,3-7,10-15,20H2,1-2H3,(H,33,34,36)/t23-/m0/s1
• InChIKey: VWTMDTPOJKQKPN-QHCPKHFHSA-N
• XLogP: 3.97
• TPSA: 169.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 166761598) is 4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COCCOCCOCCOc1nn(C2CCCCC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

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

The InChIKey is VWTMDTPOJKQKPN-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H40N10O5/c1-23(20-40-22-35-38-39-40)46-29-16-24(8-9-25(29)17-32)26-18-33-31(34-19-26)36-28-21-41(27-6-4-3-5-7-27)37-30(28)45-15-14-44-13-12-43-11-10-42-2/h8-9,16,18-19,21-23,27H,3-7,10-15,20H2,1-2H3,(H,33,34,36)/t23-/m0/s1.

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

4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 632.73 g/mol, XLogP of 3.97, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-cyclohexyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 166761598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166761598 — identifiers, structure, computed properties (public domain)

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