[4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate

C57H56Cl2FN6O11PS — CID 146216081

About [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate

[4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate (PubChem CID 146216081) has the molecular formula C57H56Cl2FN6O11PS and a molecular weight of 1154.05 g/mol. Its IUPAC name is [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate.

Molecular Properties

• Compound Name: [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate
• PubChem CID: 146216081
• Molecular Formula: C57H56Cl2FN6O11PS
• Molecular Weight: 1154.05 g/mol
• Exact Mass: 1152.28
• IUPAC Name: [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate
• SMILES: COc1ccc(COC(=O)C(Cc2ccccc2OCc2ccnc(-c3ccccc3OC)n2)Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4c(C)c(Cl)c(OCCN5CC[N+](C)(OP(=O)([O-])OC)CC5)c(Cl)c4C)c23)cc1
• InChI: InChI=1S/C57H56Cl2FN6O11PS/c1-35-47(36(2)51(59)52(50(35)58)73-30-27-65-25-28-66(3,29-26-65)77-78(68,69)72-6)48-49-55(62-34-63-56(49)79-53(48)38-17-19-40(60)20-18-38)76-46(57(67)75-32-37-15-21-42(70-4)22-16-37)31-39-11-7-9-13-44(39)74-33-41-23-24-61-54(64-41)43-12-8-10-14-45(43)71-5/h7-24,34,46H,25-33H2,1-6H3
• InChIKey: CAVVURLEMGFESD-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 185.84 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.05
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate?

The IUPAC name of [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate (CID 146216081) is [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate.

What is the SMILES notation for [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate?

The canonical SMILES for [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate is COc1ccc(COC(=O)C(Cc2ccccc2OCc2ccnc(-c3ccccc3OC)n2)Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4c(C)c(Cl)c(OCCN5CC[N+](C)(OP(=O)([O-])OC)CC5)c(Cl)c4C)c23)cc1.

What is the InChIKey of [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate?

The InChIKey is CAVVURLEMGFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56Cl2FN6O11PS/c1-35-47(36(2)51(59)52(50(35)58)73-30-27-65-25-28-66(3,29-26-65)77-78(68,69)72-6)48-49-55(62-34-63-56(49)79-53(48)38-17-19-40(60)20-18-38)76-46(57(67)75-32-37-15-21-42(70-4)22-16-37)31-39-11-7-9-13-44(39)74-33-41-23-24-61-54(64-41)43-12-8-10-14-45(43)71-5/h7-24,34,46H,25-33H2,1-6H3.

What are the key properties of [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate?

[4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate has a molecular weight of 1154.05 g/mol, XLogP of 11.06, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2,6-dichloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3,5-dimethylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl] methyl phosphate is sourced from PubChem (CID 146216081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).