2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione

C22H13ClN8O2S — CID 108773841

About 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione

2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 108773841) has the molecular formula C22H13ClN8O2S and a molecular weight of 488.92 g/mol. Its IUPAC name is 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 108773841
• Molecular Formula: C22H13ClN8O2S
• Molecular Weight: 488.92 g/mol
• Exact Mass: 488.06
• IUPAC Name: 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1nnc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C22H13ClN8O2S/c23-12-4-3-5-13(8-12)31-19-16(9-26-31)18(24-11-25-19)27-22-29-28-17(34-22)10-30-20(32)14-6-1-2-7-15(14)21(30)33/h1-9,11H,10H2,(H,24,25,27,29)
• InChIKey: XJULKIAXZCKHNP-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.92
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (CID 108773841) is 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nnc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)s1.

What is the InChIKey of 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is XJULKIAXZCKHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN8O2S/c23-12-4-3-5-13(8-12)31-19-16(9-26-31)18(24-11-25-19)27-22-29-28-17(34-22)10-30-20(32)14-6-1-2-7-15(14)21(30)33/h1-9,11H,10H2,(H,24,25,27,29).

What are the key properties of 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 488.92 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 108773841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).