ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C26H26F2N6O5S — CID 86268370

About ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 86268370) has the molecular formula C26H26F2N6O5S and a molecular weight of 572.59 g/mol. Its IUPAC name is ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
• PubChem CID: 86268370
• Molecular Formula: C26H26F2N6O5S
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.17
• IUPAC Name: ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)nc3n[nH]c(C)c23)CC1
• InChI: InChI=1S/C26H26F2N6O5S/c1-3-38-26(35)34-12-10-19(11-13-34)39-25-22-15(2)31-32-24(22)29-23(30-25)16-4-7-18(8-5-16)33-40(36,37)21-14-17(27)6-9-20(21)28/h4-9,14,19,33H,3,10-13H2,1-2H3,(H,29,30,31,32)
• InChIKey: CHDBDXDYGJFBLT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 86268370) is ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)nc3n[nH]c(C)c23)CC1.

What is the InChIKey of ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?

The InChIKey is CHDBDXDYGJFBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O5S/c1-3-38-26(35)34-12-10-19(11-13-34)39-25-22-15(2)31-32-24(22)29-23(30-25)16-4-7-18(8-5-16)33-40(36,37)21-14-17(27)6-9-20(21)28/h4-9,14,19,33H,3,10-13H2,1-2H3,(H,29,30,31,32).

What are the key properties of ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?

ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 572.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 86268370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).