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

C25H24F2N6O2 — CID 162672957

IUPAC2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)ncc12
InChIInChI=1S/C25H24F2N6O2/c1-35-21-5-3-2-4-17(21)23-18-14-28-25(30-24(18)32-31-23)29-16-8-10-33(11-9-16)22(34)13-15-6-7-19(26)20(27)12-15/h2-7,12,14,16H,8-11,13H2,1H3,(H2,28,29,30,31,32)
InChIKeyWFAWYAYBWPEGOT-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.95
Rot. Bonds6

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

2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162672957) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID162672957
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)ncc12
InChIInChI=1S/C25H24F2N6O2/c1-35-21-5-3-2-4-17(21)23-18-14-28-25(30-24(18)32-31-23)29-16-8-10-33(11-9-16)22(34)13-15-6-7-19(26)20(27)12-15/h2-7,12,14,16H,8-11,13H2,1H3,(H2,28,29,30,31,32)
InChIKeyWFAWYAYBWPEGOT-UHFFFAOYSA-N
XLogP3.95
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (CID 162672957) is 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is COc1ccccc1-c1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)ncc12.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is WFAWYAYBWPEGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-35-21-5-3-2-4-17(21)23-18-14-28-25(30-24(18)32-31-23)29-16-8-10-33(11-9-16)22(34)13-15-6-7-19(26)20(27)12-15/h2-7,12,14,16H,8-11,13H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 478.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162672957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).