1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C27H35N9S — CID 74736060

About 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 74736060) has the molecular formula C27H35N9S and a molecular weight of 517.71 g/mol. Its IUPAC name is 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• PubChem CID: 74736060
• Molecular Formula: C27H35N9S
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.27
• IUPAC Name: 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• SMILES: S=C(NCC1CC2CCN1CC2CN1CCN(c2ncccn2)CC1)Nc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C27H35N9S/c37-27(32-23-3-5-24(6-4-23)36-11-2-10-31-36)30-18-25-17-21-7-12-35(25)20-22(21)19-33-13-15-34(16-14-33)26-28-8-1-9-29-26/h1-6,8-11,21-22,25H,7,12-20H2,(H2,30,32,37)
• InChIKey: ANRASTRCEFFOTP-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The IUPAC name of 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 74736060) is 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The canonical SMILES for 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is S=C(NCC1CC2CCN1CC2CN1CCN(c2ncccn2)CC1)Nc1ccc(-n2cccn2)cc1.

What is the InChIKey of 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The InChIKey is ANRASTRCEFFOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9S/c37-27(32-23-3-5-24(6-4-23)36-11-2-10-31-36)30-18-25-17-21-7-12-35(25)20-22(21)19-33-13-15-34(16-14-33)26-28-8-1-9-29-26/h1-6,8-11,21-22,25H,7,12-20H2,(H2,30,32,37).

What are the key properties of 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 517.71 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 74736060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).