N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H34IN7S — CID 111205687

About N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205687) has the molecular formula C22H34IN7S and a molecular weight of 555.53 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111205687
• Molecular Formula: C22H34IN7S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.16
• IUPAC Name: N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(c1cccs1)N1CCC(C)CC1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H33N7S.HI/c1-18-6-10-27(11-7-18)19(20-5-3-16-30-20)17-26-21(23-2)28-12-14-29(15-13-28)22-24-8-4-9-25-22;/h3-5,8-9,16,18-19H,6-7,10-15,17H2,1-2H3,(H,23,26);1H
• InChIKey: HNIBXOVMDTYSCY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 59.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205687) is N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCC(C)CC1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is HNIBXOVMDTYSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7S.HI/c1-18-6-10-27(11-7-18)19(20-5-3-16-30-20)17-26-21(23-2)28-12-14-29(15-13-28)22-24-8-4-9-25-22;/h3-5,8-9,16,18-19H,6-7,10-15,17H2,1-2H3,(H,23,26);1H.

What are the key properties of N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).