1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one

C20H26F2N8O3S — CID 54579112

IUPAC1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
InChIInChI=1S/C20H26F2N8O3S/c1-34(32,33)6-4-18(31)28-5-2-3-14(10-28)11-30-19-15(8-25-30)7-23-20(27-19)26-16-9-24-29(12-16)13-17(21)22/h7-9,12,14,17H,2-6,10-11,13H2,1H3,(H,23,26,27)
InChIKeyZEGSGQZMRRGTCK-UHFFFAOYSA-N
MW496.54 g/mol
LogP1.70
Rot. Bonds9

About 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one

1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 54579112) has the molecular formula C20H26F2N8O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID54579112
Molecular FormulaC20H26F2N8O3S
Molecular Weight496.54 g/mol
Exact Mass496.18
IUPAC Name1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
InChIInChI=1S/C20H26F2N8O3S/c1-34(32,33)6-4-18(31)28-5-2-3-14(10-28)11-30-19-15(8-25-30)7-23-20(27-19)26-16-9-24-29(12-16)13-17(21)22/h7-9,12,14,17H,2-6,10-11,13H2,1H3,(H,23,26,27)
InChIKeyZEGSGQZMRRGTCK-UHFFFAOYSA-N
XLogP1.70
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one with MolForge

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Related Compounds

US10961247, Ex. No. 133
CID 141725122
N-(1-(2,2-difluoroethyl)-1H-pyrazol-4-yl)-1-((1-(methylsulfonyl)piperidin-3-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 54577341
Ethyl 2-fluoro-3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
CID 54578665
2,2,2-Trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 54578887
1-[3-[[6-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 54579111
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 54579116
1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 54579347
2-Fluoroethyl 3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
CID 88887755
2,2-Difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 123592742
Methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 159521225
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 136529654
N-(1-methylpyrazol-4-yl)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 54577338

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one (CID 54579112) is 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1.
What is the InChIKey of 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is ZEGSGQZMRRGTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N8O3S/c1-34(32,33)6-4-18(31)28-5-2-3-14(10-28)11-30-19-15(8-25-30)7-23-20(27-19)26-16-9-24-29(12-16)13-17(21)22/h7-9,12,14,17H,2-6,10-11,13H2,1H3,(H,23,26,27).
What are the key properties of 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 496.54 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 54579112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).