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

C20H26F2N8OS — CID 54579111

About 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

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 (PubChem CID 54579111) has the molecular formula C20H26F2N8OS and a molecular weight of 464.55 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-methylsulfanylpropan-1-one.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54579111
• Molecular Formula: C20H26F2N8OS
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.19
• IUPAC Name: 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
• SMILES: CSCCC(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
• InChI: InChI=1S/C20H26F2N8OS/c1-32-6-4-18(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)
• InChIKey: LGWZFDWCZPWVBV-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methylsulfanylpropan-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-methylsulfanylpropan-1-one (CID 54579111) is 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.

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-methylsulfanylpropan-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-methylsulfanylpropan-1-one is CSCCC(=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-methylsulfanylpropan-1-one?

The InChIKey is LGWZFDWCZPWVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N8OS/c1-32-6-4-18(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-methylsulfanylpropan-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-methylsulfanylpropan-1-one has a molecular weight of 464.55 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylsulfanylpropan-1-one is sourced from PubChem (CID 54579111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).