N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

C37H41N8O+ — CID 162484710

About N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 162484710) has the molecular formula C37H41N8O+ and a molecular weight of 613.79 g/mol. Its IUPAC name is N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• PubChem CID: 162484710
• Molecular Formula: C37H41N8O+
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.34
• IUPAC Name: N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• SMILES: C#Cc1cnc(CC2CCC(C(C(=O)NCc3ccccc3)c3ccc(-c4cnn(C)c4)cn3)CC2)nc1CCc1[nH]cc[n+]1C
• InChI: InChI=1S/C37H40N8O/c1-4-28-22-40-34(43-32(28)16-17-35-38-18-19-44(35)2)20-26-10-12-29(13-11-26)36(37(46)41-21-27-8-6-5-7-9-27)33-15-14-30(23-39-33)31-24-42-45(3)25-31/h1,5-9,14-15,18-19,22-26,29,36H,10-13,16-17,20-21H2,2-3H3,(H,41,46)/p+1
• InChIKey: GFDZVLWVRJQMOT-UHFFFAOYSA-O
• XLogP: 4.64
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The IUPAC name of N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 162484710) is N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The canonical SMILES for N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is C#Cc1cnc(CC2CCC(C(C(=O)NCc3ccccc3)c3ccc(-c4cnn(C)c4)cn3)CC2)nc1CCc1[nH]cc[n+]1C.

What is the InChIKey of N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The InChIKey is GFDZVLWVRJQMOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H40N8O/c1-4-28-22-40-34(43-32(28)16-17-35-38-18-19-44(35)2)20-26-10-12-29(13-11-26)36(37(46)41-21-27-8-6-5-7-9-27)33-15-14-30(23-39-33)31-24-42-45(3)25-31/h1,5-9,14-15,18-19,22-26,29,36H,10-13,16-17,20-21H2,2-3H3,(H,41,46)/p+1.

What are the key properties of N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 613.79 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 162484710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).