[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

C39H42N7O4+ — CID 90091675

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

[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 90091675) has the molecular formula C39H42N7O4+ and a molecular weight of 672.81 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.

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
• PubChem CID: 90091675
• Molecular Formula: C39H42N7O4+
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.33
• 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
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)OC(C)c4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C39H41N7O4/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)/p+1
• InChIKey: LXPFIDVIXLPBQS-UHFFFAOYSA-O
• XLogP: 6.98
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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?

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 (CID 90091675) 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.

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?

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 is Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)OC(C)c4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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?

The InChIKey is LXPFIDVIXLPBQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H41N7O4/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)/p+1.

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?

[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 672.81 g/mol, XLogP of 6.98, 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 is sourced from PubChem (CID 90091675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).