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

C21H30IN9O — CID 111290984

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

4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111290984) has the molecular formula C21H30IN9O and a molecular weight of 551.44 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111290984
• Molecular Formula: C21H30IN9O
• Molecular Weight: 551.44 g/mol
• Exact Mass: 551.16
• IUPAC Name: 4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCNc1ncnc2c1cnn2C)N1CCN(c2cccc(OC)c2)CC1.I
• InChI: InChI=1S/C21H29N9O.HI/c1-22-21(24-8-7-23-19-18-14-27-28(2)20(18)26-15-25-19)30-11-9-29(10-12-30)16-5-4-6-17(13-16)31-3;/h4-6,13-15H,7-12H2,1-3H3,(H,22,24)(H,23,25,26);1H
• InChIKey: HTMJRSCZBHMMSM-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 95.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111290984) is 4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCNc1ncnc2c1cnn2C)N1CCN(c2cccc(OC)c2)CC1.I.

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

The InChIKey is HTMJRSCZBHMMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O.HI/c1-22-21(24-8-7-23-19-18-14-27-28(2)20(18)26-15-25-19)30-11-9-29(10-12-30)16-5-4-6-17(13-16)31-3;/h4-6,13-15H,7-12H2,1-3H3,(H,22,24)(H,23,25,26);1H.

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

4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 551.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).