2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid

C37H30F3N5O6S — CID 118572708

About 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid

2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid (PubChem CID 118572708) has the molecular formula C37H30F3N5O6S and a molecular weight of 729.74 g/mol. Its IUPAC name is 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid
• PubChem CID: 118572708
• Molecular Formula: C37H30F3N5O6S
• Molecular Weight: 729.74 g/mol
• Exact Mass: 729.19
• IUPAC Name: 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid
• SMILES: CC(C)Oc1ccc(-c2nn(CCc3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C31H24F3N5O3.C6H6O3S/c1-16(2)41-24-8-6-18(13-22(24)34)28-27-30(35)36-15-37-31(27)39(38-28)11-10-25-26(17-4-3-5-19(32)12-17)29(40)21-14-20(33)7-9-23(21)42-25;7-10(8,9)6-4-2-1-3-5-6/h3-9,12-16H,10-11H2,1-2H3,(H2,35,36,37);1-5H,(H,7,8,9)
• InChIKey: YZGAVKRTVDZYPW-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 163.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid?

The IUPAC name of 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid (CID 118572708) is 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid.

What is the SMILES notation for 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid?

The canonical SMILES for 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid is CC(C)Oc1ccc(-c2nn(CCc3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.O=S(=O)(O)c1ccccc1.

What is the InChIKey of 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid?

The InChIKey is YZGAVKRTVDZYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N5O3.C6H6O3S/c1-16(2)41-24-8-6-18(13-22(24)34)28-27-30(35)36-15-37-31(27)39(38-28)11-10-25-26(17-4-3-5-19(32)12-17)29(40)21-14-20(33)7-9-23(21)42-25;7-10(8,9)6-4-2-1-3-5-6/h3-9,12-16H,10-11H2,1-2H3,(H2,35,36,37);1-5H,(H,7,8,9).

What are the key properties of 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid?

2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid has a molecular weight of 729.74 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid is sourced from PubChem (CID 118572708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).