7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C25H22IN8- — CID 163291613

About 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 163291613) has the molecular formula C25H22IN8- and a molecular weight of 561.41 g/mol. Its IUPAC name is 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

• Compound Name: 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
• PubChem CID: 163291613
• Molecular Formula: C25H22IN8-
• Molecular Weight: 561.41 g/mol
• Exact Mass: 561.10
• IUPAC Name: 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
• SMILES: C=C[I-]c1ccc2c(-c3cnn4cc(-c5cnc(N6CCNCC6)nc5)cnc34)ccnc2c1
• InChI: InChI=1S/C25H22IN8/c1-2-26-19-3-4-21-20(5-6-28-23(21)11-19)22-15-32-34-16-18(14-29-24(22)34)17-12-30-25(31-13-17)33-9-7-27-8-10-33/h2-6,11-16,27H,1,7-10H2/q-1
• InChIKey: UTOHTWNPZKASSB-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.41
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?

The IUPAC name of 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 163291613) is 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

What is the SMILES notation for 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?

The canonical SMILES for 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is C=C[I-]c1ccc2c(-c3cnn4cc(-c5cnc(N6CCNCC6)nc5)cnc34)ccnc2c1.

What is the InChIKey of 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?

The InChIKey is UTOHTWNPZKASSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22IN8/c1-2-26-19-3-4-21-20(5-6-28-23(21)11-19)22-15-32-34-16-18(14-29-24(22)34)17-12-30-25(31-13-17)33-9-7-27-8-10-33/h2-6,11-16,27H,1,7-10H2/q-1.

What are the key properties of 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?

7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 561.41 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 163291613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).