5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one

C23H18IN7O — CID 118938050

About 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one

5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one (PubChem CID 118938050) has the molecular formula C23H18IN7O and a molecular weight of 535.35 g/mol. Its IUPAC name is 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one.

Molecular Properties

• Compound Name: 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one
• PubChem CID: 118938050
• Molecular Formula: C23H18IN7O
• Molecular Weight: 535.35 g/mol
• Exact Mass: 535.06
• IUPAC Name: 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one
• SMILES: CC(c1cc(=O)n(-c2ccccc2)nc1-c1ccccc1)n1nc(I)c2c(N)ncnc21
• InChI: InChI=1S/C23H18IN7O/c1-14(30-23-19(21(24)29-30)22(25)26-13-27-23)17-12-18(32)31(16-10-6-3-7-11-16)28-20(17)15-8-4-2-5-9-15/h2-14H,1H3,(H2,25,26,27)
• InChIKey: VWKGPFCHHICVPG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 104.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.35
LogP ≤ 5	3.84
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 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one?

The IUPAC name of 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one (CID 118938050) is 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one.

What is the SMILES notation for 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one?

The canonical SMILES for 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one is CC(c1cc(=O)n(-c2ccccc2)nc1-c1ccccc1)n1nc(I)c2c(N)ncnc21.

What is the InChIKey of 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one?

The InChIKey is VWKGPFCHHICVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18IN7O/c1-14(30-23-19(21(24)29-30)22(25)26-13-27-23)17-12-18(32)31(16-10-6-3-7-11-16)28-20(17)15-8-4-2-5-9-15/h2-14H,1H3,(H2,25,26,27).

What are the key properties of 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one?

5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one has a molecular weight of 535.35 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one is sourced from PubChem (CID 118938050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).