[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide

C39H42IN7O4 — CID 90091674

About [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide

[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide (PubChem CID 90091674) has the molecular formula C39H42IN7O4 and a molecular weight of 799.71 g/mol. Its IUPAC name is [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide.

Molecular Properties

• Compound Name: [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide
• PubChem CID: 90091674
• Molecular Formula: C39H42IN7O4
• Molecular Weight: 799.71 g/mol
• Exact Mass: 799.23
• IUPAC Name: [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)OC(C)c4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.[I-]
• InChI: InChI=1S/C39H41N7O4.HI/c1-28-11-16-34(24-36(28)44-38-41-19-17-35(43-38)33-10-7-18-40-25-33)42-37(47)32-14-12-30(13-15-32)26-45-20-22-46(3,23-21-45)27-49-39(48)50-29(2)31-8-5-4-6-9-31;/h4-19,24-25,29H,20-23,26-27H2,1-3H3,(H-,41,42,43,44,47);1H
• InChIKey: LIUVJDYRXDXLJM-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide?

The IUPAC name of [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide (CID 90091674) is [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide.

What is the SMILES notation for [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide?

The canonical SMILES for [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide is Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)OC(C)c4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.[I-].

What is the InChIKey of [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide?

The InChIKey is LIUVJDYRXDXLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O4.HI/c1-28-11-16-34(24-36(28)44-38-41-19-17-35(43-38)33-10-7-18-40-25-33)42-37(47)32-14-12-30(13-15-32)26-45-20-22-46(3,23-21-45)27-49-39(48)50-29(2)31-8-5-4-6-9-31;/h4-19,24-25,29H,20-23,26-27H2,1-3H3,(H-,41,42,43,44,47);1H.

What are the key properties of [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide?

[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide has a molecular weight of 799.71 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide is sourced from PubChem (CID 90091674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).