2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine

C41H26N12O — CID 141050674

About 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine

2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine (PubChem CID 141050674) has the molecular formula C41H26N12O and a molecular weight of 702.74 g/mol. Its IUPAC name is 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine.

Molecular Properties

• Compound Name: 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine
• PubChem CID: 141050674
• Molecular Formula: C41H26N12O
• Molecular Weight: 702.74 g/mol
• Exact Mass: 702.24
• IUPAC Name: 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine
• SMILES: C1=COC(c2c(-c3cnccn3)cc3c(-c4ncccn4)c(-c4ncc5[nH]cnc5n4)c(-c4n[nH]c5ccccc45)n3c2-c2cc3ccccc3[nH]2)C=C1
• InChI: InChI=1S/C41H26N12O/c1-3-10-26-23(8-1)18-28(49-26)37-33(32-12-5-6-17-54-32)25(29-20-42-15-16-43-29)19-31-34(40-44-13-7-14-45-40)35(41-46-21-30-39(50-41)48-22-47-30)38(53(31)37)36-24-9-2-4-11-27(24)51-52-36/h1-22,32,49H,(H,51,52)(H,46,47,48,50)
• InChIKey: ZBRHXZJSZJITER-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 164.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.74
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine?

The IUPAC name of 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine (CID 141050674) is 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine.

What is the SMILES notation for 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine?

The canonical SMILES for 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine is C1=COC(c2c(-c3cnccn3)cc3c(-c4ncccn4)c(-c4ncc5[nH]cnc5n4)c(-c4n[nH]c5ccccc45)n3c2-c2cc3ccccc3[nH]2)C=C1.

What is the InChIKey of 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine?

The InChIKey is ZBRHXZJSZJITER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N12O/c1-3-10-26-23(8-1)18-28(49-26)37-33(32-12-5-6-17-54-32)25(29-20-42-15-16-43-29)19-31-34(40-44-13-7-14-45-40)35(41-46-21-30-39(50-41)48-22-47-30)38(53(31)37)36-24-9-2-4-11-27(24)51-52-36/h1-22,32,49H,(H,51,52)(H,46,47,48,50).

What are the key properties of 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine?

2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine has a molecular weight of 702.74 g/mol, XLogP of 8.02, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-pyran-2-yl)-7-pyrazin-2-yl-1-pyrimidin-2-ylindolizin-2-yl]-7H-purine is sourced from PubChem (CID 141050674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).