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

C22H26F2N6O — CID 162672017

IUPAC2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(C)Cc1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12
InChIInChI=1S/C22H26F2N6O/c1-13(2)9-19-17-12-25-22(27-21(17)29-28-19)26-16-5-7-30(8-6-16)20(31)10-14-3-4-15(23)11-18(14)24/h3-4,11-13,16H,5-10H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyVOZFILHYCFVGNM-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.48
Rot. Bonds6

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

2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162672017) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID162672017
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(C)Cc1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12
InChIInChI=1S/C22H26F2N6O/c1-13(2)9-19-17-12-25-22(27-21(17)29-28-19)26-16-5-7-30(8-6-16)20(31)10-14-3-4-15(23)11-18(14)24/h3-4,11-13,16H,5-10H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyVOZFILHYCFVGNM-UHFFFAOYSA-N
XLogP3.48
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-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-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (CID 162672017) is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is CC(C)Cc1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is VOZFILHYCFVGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O/c1-13(2)9-19-17-12-25-22(27-21(17)29-28-19)26-16-5-7-30(8-6-16)20(31)10-14-3-4-15(23)11-18(14)24/h3-4,11-13,16H,5-10H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 428.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162672017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).