4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline

C41H25N13 — CID 57068567

About 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline

4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline (PubChem CID 57068567) has the molecular formula C41H25N13 and a molecular weight of 699.74 g/mol. Its IUPAC name is 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline.

Molecular Properties

• Compound Name: 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline
• PubChem CID: 57068567
• Molecular Formula: C41H25N13
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.24
• IUPAC Name: 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline
• SMILES: c1ccc(-c2cn[nH]c2-c2nccc(-c3[nH]ccc3-c3nc(-c4nc5ccccc5cc4-c4nccnc4-c4cccnn4)c4ccccc4n3)n2)nc1
• InChI: InChI=1S/C41H25N13/c1-3-10-29-24(8-1)22-27(35-39(45-21-20-44-35)33-13-7-17-47-53-33)37(49-29)36-25-9-2-4-12-31(25)50-40(52-36)26-14-18-43-34(26)32-15-19-46-41(51-32)38-28(23-48-54-38)30-11-5-6-16-42-30/h1-23,43H,(H,48,54)
• InChIKey: SMUBIYMGHAOQGD-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 173.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline?

The IUPAC name of 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline (CID 57068567) is 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline.

What is the SMILES notation for 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline?

The canonical SMILES for 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline is c1ccc(-c2cn[nH]c2-c2nccc(-c3[nH]ccc3-c3nc(-c4nc5ccccc5cc4-c4nccnc4-c4cccnn4)c4ccccc4n3)n2)nc1.

What is the InChIKey of 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline?

The InChIKey is SMUBIYMGHAOQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N13/c1-3-10-29-24(8-1)22-27(35-39(45-21-20-44-35)33-13-7-17-47-53-33)37(49-29)36-25-9-2-4-12-31(25)50-40(52-36)26-14-18-43-34(26)32-15-19-46-41(51-32)38-28(23-48-54-38)30-11-5-6-16-42-30/h1-23,43H,(H,48,54).

What are the key properties of 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline?

4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline has a molecular weight of 699.74 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline is sourced from PubChem (CID 57068567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).