2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone

C26H26F2N6O2 — CID 162653367

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

2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone (PubChem CID 162653367) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone
• PubChem CID: 162653367
• Molecular Formula: C26H26F2N6O2
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.21
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone
• SMILES: COc1ccccc1-c1[nH]nc2nc(NC3(C)CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12
• InChI: InChI=1S/C26H26F2N6O2/c1-26(9-11-34(12-10-26)22(35)13-16-7-8-17(27)14-20(16)28)31-25-29-15-19-23(32-33-24(19)30-25)18-5-3-4-6-21(18)36-2/h3-8,14-15H,9-13H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: CQLWNQVMCCZAQY-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone (CID 162653367) is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone is COc1ccccc1-c1[nH]nc2nc(NC3(C)CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12.

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

The InChIKey is CQLWNQVMCCZAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-26(9-11-34(12-10-26)22(35)13-16-7-8-17(27)14-20(16)28)31-25-29-15-19-23(32-33-24(19)30-25)18-5-3-4-6-21(18)36-2/h3-8,14-15H,9-13H2,1-2H3,(H2,29,30,31,32,33).

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

2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone has a molecular weight of 492.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 162653367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).