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

C18H21F2N9 — CID 54579115

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

2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile (PubChem CID 54579115) has the molecular formula C18H21F2N9 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile
• PubChem CID: 54579115
• Molecular Formula: C18H21F2N9
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.19
• IUPAC Name: 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile
• SMILES: N#CCN1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
• InChI: InChI=1S/C18H21F2N9/c19-16(20)12-28-11-15(8-23-28)25-18-22-6-14-7-24-29(17(14)26-18)10-13-2-1-4-27(9-13)5-3-21/h6-8,11,13,16H,1-2,4-5,9-10,12H2,(H,22,25,26)
• InChIKey: MXDPWRQUJXIYGV-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 100.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile?

The IUPAC name of 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile (CID 54579115) is 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile?

The canonical SMILES for 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile is N#CCN1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1.

What is the InChIKey of 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile?

The InChIKey is MXDPWRQUJXIYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N9/c19-16(20)12-28-11-15(8-23-28)25-18-22-6-14-7-24-29(17(14)26-18)10-13-2-1-4-27(9-13)5-3-21/h6-8,11,13,16H,1-2,4-5,9-10,12H2,(H,22,25,26).

What are the key properties of 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile?

2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile has a molecular weight of 401.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 54579115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).