N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide

C25H22FN7O3S — CID 123700153

About N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide

N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide (PubChem CID 123700153) has the molecular formula C25H22FN7O3S and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide
• PubChem CID: 123700153
• Molecular Formula: C25H22FN7O3S
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide
• SMILES: N#CC(=CC1CC1)S(=O)(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C25H22FN7O3S/c26-21-13-18(36-17-4-2-1-3-5-17)8-9-20(21)23-22-24(28)29-15-30-25(22)33(32-23)11-10-31-37(34,35)19(14-27)12-16-6-7-16/h1-5,8-9,12-13,15-16,31H,6-7,10-11H2,(H2,28,29,30)
• InChIKey: BHDOETHUPUKOPG-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 148.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide?

The IUPAC name of N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide (CID 123700153) is N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide.

What is the SMILES notation for N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide?

The canonical SMILES for N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide is N#CC(=CC1CC1)S(=O)(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

What is the InChIKey of N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide?

The InChIKey is BHDOETHUPUKOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3S/c26-21-13-18(36-17-4-2-1-3-5-17)8-9-20(21)23-22-24(28)29-15-30-25(22)33(32-23)11-10-31-37(34,35)19(14-27)12-16-6-7-16/h1-5,8-9,12-13,15-16,31H,6-7,10-11H2,(H2,28,29,30).

What are the key properties of N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide?

N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide has a molecular weight of 519.56 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-cyano-2-cyclopropylethenesulfonamide is sourced from PubChem (CID 123700153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).