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

C29H17F6N5O3 — CID 71466188

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

2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 71466188) has the molecular formula C29H17F6N5O3 and a molecular weight of 597.48 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
• PubChem CID: 71466188
• Molecular Formula: C29H17F6N5O3
• Molecular Weight: 597.48 g/mol
• Exact Mass: 597.12
• IUPAC Name: 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
• SMILES: CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC(F)(F)F)c(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C29H17F6N5O3/c1-13(26-21(14-4-2-5-16(30)10-14)25(41)22-17(31)6-3-7-20(22)42-26)40-28-23(27(36)37-12-38-28)24(39-40)15-8-9-19(18(32)11-15)43-29(33,34)35/h2-13H,1H3,(H2,36,37,38)
• InChIKey: TYQNIDOAUJSMMH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.48
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 71466188) is 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC(F)(F)F)c(F)c2)c2c(N)ncnc21.

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

The InChIKey is TYQNIDOAUJSMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F6N5O3/c1-13(26-21(14-4-2-5-16(30)10-14)25(41)22-17(31)6-3-7-20(22)42-26)40-28-23(27(36)37-12-38-28)24(39-40)15-8-9-19(18(32)11-15)43-29(33,34)35/h2-13H,1H3,(H2,36,37,38).

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

2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 597.48 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 71466188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).