ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate

C41H46N7O6P — CID 72557676

About ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate

ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 72557676) has the molecular formula C41H46N7O6P and a molecular weight of 763.84 g/mol. Its IUPAC name is ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate
• PubChem CID: 72557676
• Molecular Formula: C41H46N7O6P
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.32
• IUPAC Name: ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)C(C)OP(=O)(CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1)Oc1ccccc1
• InChI: InChI=1S/C41H46N7O6P/c1-4-52-40(50)31(3)53-55(51,54-36-10-6-5-7-11-36)26-25-47-21-23-48(24-22-47)29-32-13-15-33(16-14-32)39(49)44-35-17-12-30(2)38(27-35)46-41-43-20-18-37(45-41)34-9-8-19-42-28-34/h5-20,27-28,31H,4,21-26,29H2,1-3H3,(H,44,49)(H,43,45,46)
• InChIKey: PCUNSZRCFSTOAK-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 148.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate (CID 72557676) is ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate.

What is the SMILES notation for ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

The canonical SMILES for ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)C(C)OP(=O)(CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1)Oc1ccccc1.

What is the InChIKey of ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

The InChIKey is PCUNSZRCFSTOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N7O6P/c1-4-52-40(50)31(3)53-55(51,54-36-10-6-5-7-11-36)26-25-47-21-23-48(24-22-47)29-32-13-15-33(16-14-32)39(49)44-35-17-12-30(2)38(27-35)46-41-43-20-18-37(45-41)34-9-8-19-42-28-34/h5-20,27-28,31H,4,21-26,29H2,1-3H3,(H,44,49)(H,43,45,46).

What are the key properties of ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 763.84 g/mol, XLogP of 7.20, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 72557676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).