tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate

C25H33FN6O3 — CID 67949979

About tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate

tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate (PubChem CID 67949979) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate
• PubChem CID: 67949979
• Molecular Formula: C25H33FN6O3
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.26
• IUPAC Name: tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate
• SMILES: CC(C)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33FN6O3/c1-15(2)25(6,34)18-14-31(12-13-32(18)23(33)35-24(3,4)5)19-10-9-17(26)21(28-19)20-16-8-7-11-27-22(16)30-29-20/h7-11,15,18,34H,12-14H2,1-6H3,(H,27,29,30)
• InChIKey: RAKLCBMPJWALKX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate (CID 67949979) is tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate is CC(C)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate?

The InChIKey is RAKLCBMPJWALKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-15(2)25(6,34)18-14-31(12-13-32(18)23(33)35-24(3,4)5)19-10-9-17(26)21(28-19)20-16-8-7-11-27-22(16)30-29-20/h7-11,15,18,34H,12-14H2,1-6H3,(H,27,29,30).

What are the key properties of tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate?

tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67949979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).