2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C31H23F2N7O2 — CID 71466503

About 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 71466503) has the molecular formula C31H23F2N7O2 and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
• PubChem CID: 71466503
• Molecular Formula: C31H23F2N7O2
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.19
• IUPAC Name: 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
• SMILES: Cc1c2ccc(-c3nn(C(C)c4oc5cccc(F)c5c(=O)c4-c4cccc(F)c4)c4ncnc(N)c34)cc2nn1C
• InChI: InChI=1S/C31H23F2N7O2/c1-15-20-11-10-18(13-22(20)37-39(15)3)27-26-30(34)35-14-36-31(26)40(38-27)16(2)29-24(17-6-4-7-19(32)12-17)28(41)25-21(33)8-5-9-23(25)42-29/h4-14,16H,1-3H3,(H2,34,35,36)
• InChIKey: ULZVVFDWOUUXCO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 117.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?

The IUPAC name of 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 71466503) is 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

What is the SMILES notation for 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?

The canonical SMILES for 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is Cc1c2ccc(-c3nn(C(C)c4oc5cccc(F)c5c(=O)c4-c4cccc(F)c4)c4ncnc(N)c34)cc2nn1C.

What is the InChIKey of 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?

The InChIKey is ULZVVFDWOUUXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N7O2/c1-15-20-11-10-18(13-22(20)37-39(15)3)27-26-30(34)35-14-36-31(26)40(38-27)16(2)29-24(17-6-4-7-19(32)12-17)28(41)25-21(33)8-5-9-23(25)42-29/h4-14,16H,1-3H3,(H2,34,35,36).

What are the key properties of 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?

2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 563.57 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 71466503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).