[2-iodo-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

C39H41IN7O4+ — CID 90095367

About [2-iodo-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

[2-iodo-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 (PubChem CID 90095367) has the molecular formula C39H41IN7O4+ and a molecular weight of 798.71 g/mol. Its IUPAC name is [2-iodo-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.

Molecular Properties

• Compound Name: [2-iodo-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
• PubChem CID: 90095367
• Molecular Formula: C39H41IN7O4+
• Molecular Weight: 798.71 g/mol
• Exact Mass: 798.23
• IUPAC Name: [2-iodo-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
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)OC(C)c4ccccc4)C(I)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C39H40IN7O4/c1-27-11-16-33(22-35(27)45-38-42-19-17-34(44-38)32-10-7-18-41-23-32)43-37(48)31-14-12-29(13-15-31)24-46-20-21-47(3,36(40)25-46)26-50-39(49)51-28(2)30-8-5-4-6-9-30/h4-19,22-23,28,36H,20-21,24-26H2,1-3H3,(H-,42,43,44,45,48)/p+1
• InChIKey: QMEXSIGCFKRBCR-UHFFFAOYSA-O
• XLogP: 7.74
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.71
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-iodo-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?

The IUPAC name of [2-iodo-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 (CID 90095367) is [2-iodo-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.

What is the SMILES notation for [2-iodo-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?

The canonical SMILES for [2-iodo-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 is Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)OC(C)c4ccccc4)C(I)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of [2-iodo-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?

The InChIKey is QMEXSIGCFKRBCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H40IN7O4/c1-27-11-16-33(22-35(27)45-38-42-19-17-34(44-38)32-10-7-18-41-23-32)43-37(48)31-14-12-29(13-15-31)24-46-20-21-47(3,36(40)25-46)26-50-39(49)51-28(2)30-8-5-4-6-9-30/h4-19,22-23,28,36H,20-21,24-26H2,1-3H3,(H-,42,43,44,45,48)/p+1.

What are the key properties of [2-iodo-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?

[2-iodo-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 has a molecular weight of 798.71 g/mol, XLogP of 7.74, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-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 is sourced from PubChem (CID 90095367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).