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

C22H22F2N8O — CID 162654046

IUPAC2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCn1nccc1-c1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12
InChIInChI=1S/C22H22F2N8O/c1-31-18(4-7-26-31)20-16-12-25-22(28-21(16)30-29-20)27-15-5-8-32(9-6-15)19(33)10-13-2-3-14(23)11-17(13)24/h2-4,7,11-12,15H,5-6,8-10H2,1H3,(H2,25,27,28,29,30)
InChIKeyWWFXNDAEICAVMF-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.68
Rot. Bonds5

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

2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162654046) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID162654046
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCn1nccc1-c1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12
InChIInChI=1S/C22H22F2N8O/c1-31-18(4-7-26-31)20-16-12-25-22(28-21(16)30-29-20)27-15-5-8-32(9-6-15)19(33)10-13-2-3-14(23)11-17(13)24/h2-4,7,11-12,15H,5-6,8-10H2,1H3,(H2,25,27,28,29,30)
InChIKeyWWFXNDAEICAVMF-UHFFFAOYSA-N
XLogP2.68
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-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-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (CID 162654046) is 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-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-methylpyrazol-3-yl)-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-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is Cn1nccc1-c1[nH]nc2nc(NC3CCN(C(=O)Cc4ccc(F)cc4F)CC3)ncc12.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is WWFXNDAEICAVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O/c1-31-18(4-7-26-31)20-16-12-25-22(28-21(16)30-29-20)27-15-5-8-32(9-6-15)19(33)10-13-2-3-14(23)11-17(13)24/h2-4,7,11-12,15H,5-6,8-10H2,1H3,(H2,25,27,28,29,30).
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 452.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[[3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162654046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).