5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol

C21H15F4N5O — CID 118034601

About 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol

5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol (PubChem CID 118034601) has the molecular formula C21H15F4N5O and a molecular weight of 429.38 g/mol. Its IUPAC name is 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol
• PubChem CID: 118034601
• Molecular Formula: C21H15F4N5O
• Molecular Weight: 429.38 g/mol
• Exact Mass: 429.12
• IUPAC Name: 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol
• SMILES: Nc1ncnc2c1c(-c1cc(O)c(C(F)(F)F)c(F)c1)nn2C1Cc2ccccc2C1
• InChI: InChI=1S/C21H15F4N5O/c22-14-7-12(8-15(31)17(14)21(23,24)25)18-16-19(26)27-9-28-20(16)30(29-18)13-5-10-3-1-2-4-11(10)6-13/h1-4,7-9,13,31H,5-6H2,(H2,26,27,28)
• InChIKey: IWCAOCNOSOHKDH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 89.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.38
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol?

The IUPAC name of 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol (CID 118034601) is 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol.

What is the SMILES notation for 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol?

The canonical SMILES for 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol is Nc1ncnc2c1c(-c1cc(O)c(C(F)(F)F)c(F)c1)nn2C1Cc2ccccc2C1.

What is the InChIKey of 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol?

The InChIKey is IWCAOCNOSOHKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O/c22-14-7-12(8-15(31)17(14)21(23,24)25)18-16-19(26)27-9-28-20(16)30(29-18)13-5-10-3-1-2-4-11(10)6-13/h1-4,7-9,13,31H,5-6H2,(H2,26,27,28).

What are the key properties of 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol?

5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol has a molecular weight of 429.38 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol is sourced from PubChem (CID 118034601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).