4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid

C27H17F2N5O4S — CID 123674248

About 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid

4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid (PubChem CID 123674248) has the molecular formula C27H17F2N5O4S and a molecular weight of 545.53 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid
• PubChem CID: 123674248
• Molecular Formula: C27H17F2N5O4S
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.10
• IUPAC Name: 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid
• SMILES: CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2csc(C(=O)O)c2)c2c(N)ncnc21
• InChI: InChI=1S/C27H17F2N5O4S/c1-12(34-26-21(25(30)31-11-32-26)22(33-34)14-9-18(27(36)37)39-10-14)24-19(13-4-2-5-15(28)8-13)23(35)20-16(29)6-3-7-17(20)38-24/h2-12H,1H3,(H,36,37)(H2,30,31,32)
• InChIKey: TYZBSZSFQOCVAB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 137.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid (CID 123674248) is 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2csc(C(=O)O)c2)c2c(N)ncnc21.

What is the InChIKey of 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid?

The InChIKey is TYZBSZSFQOCVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N5O4S/c1-12(34-26-21(25(30)31-11-32-26)22(33-34)14-9-18(27(36)37)39-10-14)24-19(13-4-2-5-15(28)8-13)23(35)20-16(29)6-3-7-17(20)38-24/h2-12H,1H3,(H,36,37)(H2,30,31,32).

What are the key properties of 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid?

4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid has a molecular weight of 545.53 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123674248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).