N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H32IN9 — CID 120972934

About N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 120972934) has the molecular formula C20H32IN9 and a molecular weight of 525.44 g/mol. Its IUPAC name is N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 120972934
• Molecular Formula: C20H32IN9
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.18
• IUPAC Name: N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CN1CCC[C@@H](C/N=C(\N)N2CCN(c3ncccn3)CC2)[C@@H]1c1ccnn1C.I
• InChI: InChI=1S/C20H31N9.HI/c1-26-10-3-5-16(18(26)17-6-9-25-27(17)2)15-24-19(21)28-11-13-29(14-12-28)20-22-7-4-8-23-20;/h4,6-9,16,18H,3,5,10-15H2,1-2H3,(H2,21,24);1H/t16-,18+;/m0./s1
• InChIKey: WSCVRRRZMVSZSU-KUGOCAJQSA-N
• XLogP: 1.35
• TPSA: 91.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 120972934) is N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CN1CCC[C@@H](C/N=C(\N)N2CCN(c3ncccn3)CC2)[C@@H]1c1ccnn1C.I.

What is the InChIKey of N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is WSCVRRRZMVSZSU-KUGOCAJQSA-N. The full InChI is InChI=1S/C20H31N9.HI/c1-26-10-3-5-16(18(26)17-6-9-25-27(17)2)15-24-19(21)28-11-13-29(14-12-28)20-22-7-4-8-23-20;/h4,6-9,16,18H,3,5,10-15H2,1-2H3,(H2,21,24);1H/t16-,18+;/m0./s1.

What are the key properties of N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120972934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).