2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone

C24H23F2N7O2 — CID 162669052

About 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162669052) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 162669052
• Molecular Formula: C24H23F2N7O2
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
• SMILES: COc1ncccc1-c1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12
• InChI: InChI=1S/C24H23F2N7O2/c1-35-23-17(3-2-8-27-23)21-18-13-28-24(30-22(18)32-31-21)29-16-6-9-33(10-7-16)20(34)11-14-4-5-15(25)12-19(14)26/h2-5,8,12-13,16H,6-7,9-11H2,1H3,(H2,28,29,30,31,32)
• InChIKey: SVSHEUBSRJMPOE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (CID 162669052) is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is COc1ncccc1-c1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is SVSHEUBSRJMPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-35-23-17(3-2-8-27-23)21-18-13-28-24(30-22(18)32-31-21)29-16-6-9-33(10-7-16)20(34)11-14-4-5-15(25)12-19(14)26/h2-5,8,12-13,16H,6-7,9-11H2,1H3,(H2,28,29,30,31,32).

What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?

2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 479.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162669052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).