4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide

C20H26F2IN9 — CID 109451580

About 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109451580) has the molecular formula C20H26F2IN9 and a molecular weight of 557.39 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109451580
• Molecular Formula: C20H26F2IN9
• Molecular Weight: 557.39 g/mol
• Exact Mass: 557.13
• IUPAC Name: 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCNc1ncnc2c1cnn2C)N1CCN(c2cc(F)ccc2F)CC1.I
• InChI: InChI=1S/C20H25F2N9.HI/c1-23-20(25-6-5-24-18-15-12-28-29(2)19(15)27-13-26-18)31-9-7-30(8-10-31)17-11-14(21)3-4-16(17)22;/h3-4,11-13H,5-10H2,1-2H3,(H,23,25)(H,24,26,27);1H
• InChIKey: VTRPYJZXHHKSJS-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 86.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.39
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide (CID 109451580) is 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCNc1ncnc2c1cnn2C)N1CCN(c2cc(F)ccc2F)CC1.I.

What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is VTRPYJZXHHKSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N9.HI/c1-23-20(25-6-5-24-18-15-12-28-29(2)19(15)27-13-26-18)31-9-7-30(8-10-31)17-11-14(21)3-4-16(17)22;/h3-4,11-13H,5-10H2,1-2H3,(H,23,25)(H,24,26,27);1H.

What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 557.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-difluorophenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).