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

C18H18F2N6O2 — CID 54584630

IUPAC1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIInChI=1S/C18H18F2N6O2/c1-10(27)26-6-4-12(5-7-26)22-16-13-9-21-18(23-17(13)25-24-16)28-15-3-2-11(19)8-14(15)20/h2-3,8-9,12H,4-7H2,1H3,(H2,21,22,23,24,25)
InChIKeyZFUUCXNBMNENRZ-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.85
Rot. Bonds4

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

1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone (PubChem CID 54584630) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone
PubChem CID54584630
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIInChI=1S/C18H18F2N6O2/c1-10(27)26-6-4-12(5-7-26)22-16-13-9-21-18(23-17(13)25-24-16)28-15-3-2-11(19)8-14(15)20/h2-3,8-9,12H,4-7H2,1H3,(H2,21,22,23,24,25)
InChIKeyZFUUCXNBMNENRZ-UHFFFAOYSA-N
XLogP2.85
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,4-Difluorophenoxy)-N-[(1r)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517635
6-(2,4-Difluorophenoxy)-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517636
6-(2,4-Difluorophenoxy)-N-[(1s)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517634
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 10647512
N-(4-Phenoxyphenyl)-4-(4-pyrazolo[3,4-d]pyrimidinyl)-1-piperazinecarboxamide
CID 11373369
6-(2,4-difluorophenoxy)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 15953837
6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpropan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580689
6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54581691
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)cyclopentanecarboxamide
CID 54581692
6-(2,4-difluorophenoxy)-N-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54581693
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)cyclobutanecarboxamide
CID 54583645
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)cyclohexanecarboxamide
CID 54585567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone (CID 54584630) is 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1.
What is the InChIKey of 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is ZFUUCXNBMNENRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-10(27)26-6-4-12(5-7-26)22-16-13-9-21-18(23-17(13)25-24-16)28-15-3-2-11(19)8-14(15)20/h2-3,8-9,12H,4-7H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 388.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 54584630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).