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

C25H23F2N5O3 — CID 162645049

IUPAC2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2nc(OC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12
InChIInChI=1S/C25H23F2N5O3/c1-34-21-5-3-2-4-18(21)23-19-14-28-25(29-24(19)31-30-23)35-17-8-10-32(11-9-17)22(33)12-15-6-7-16(26)13-20(15)27/h2-7,13-14,17H,8-12H2,1H3,(H,28,29,30,31)
InChIKeyPRHPBUJRMGGVQB-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.92
Rot. Bonds6

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

2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone (PubChem CID 162645049) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone
PubChem CID162645049
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2nc(OC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12
InChIInChI=1S/C25H23F2N5O3/c1-34-21-5-3-2-4-18(21)23-19-14-28-25(29-24(19)31-30-23)35-17-8-10-32(11-9-17)22(33)12-15-6-7-16(26)13-20(15)27/h2-7,13-14,17H,8-12H2,1H3,(H,28,29,30,31)
InChIKeyPRHPBUJRMGGVQB-UHFFFAOYSA-N
XLogP3.92
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]oxy]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone (CID 162645049) is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-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]oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone is COc1ccccc1-c1[nH]nc2nc(OC3CCN(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]oxy]piperidin-1-yl]ethanone?
The InChIKey is PRHPBUJRMGGVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-34-21-5-3-2-4-18(21)23-19-14-28-25(29-24(19)31-30-23)35-17-8-10-32(11-9-17)22(33)12-15-6-7-16(26)13-20(15)27/h2-7,13-14,17H,8-12H2,1H3,(H,28,29,30,31).
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]oxy]piperidin-1-yl]ethanone has a molecular weight of 479.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 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]oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 162645049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).