[4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid

C46H43ClFN6O6PS — CID 155325186

About [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid

[4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid (PubChem CID 155325186) has the molecular formula C46H43ClFN6O6PS and a molecular weight of 893.38 g/mol. Its IUPAC name is [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid.

Molecular Properties

• Compound Name: [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid
• PubChem CID: 155325186
• Molecular Formula: C46H43ClFN6O6PS
• Molecular Weight: 893.38 g/mol
• Exact Mass: 892.24
• IUPAC Name: [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid
• SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(C=O)Cc4ccccc4OCc4ccnc(-c5ccc(CP(O)O)cc5)n4)c23)ccc(OCCN2CCNCC2)c1Cl
• InChI: InChI=1S/C46H43ClFN6O6PS/c1-29-37(14-15-39(42(29)47)58-23-22-54-20-18-49-19-21-54)40-41-45(51-28-52-46(41)62-43(40)31-10-12-34(48)13-11-31)60-36(25-55)24-33-4-2-3-5-38(33)59-26-35-16-17-50-44(53-35)32-8-6-30(7-9-32)27-61(56)57/h2-17,25,28,36,49,56-57H,18-24,26-27H2,1H3
• InChIKey: AXVMXZQEZLDZGK-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 152.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.38
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid?

The IUPAC name of [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid (CID 155325186) is [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid.

What is the SMILES notation for [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid?

The canonical SMILES for [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid is Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(C=O)Cc4ccccc4OCc4ccnc(-c5ccc(CP(O)O)cc5)n4)c23)ccc(OCCN2CCNCC2)c1Cl.

What is the InChIKey of [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid?

The InChIKey is AXVMXZQEZLDZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43ClFN6O6PS/c1-29-37(14-15-39(42(29)47)58-23-22-54-20-18-49-19-21-54)40-41-45(51-28-52-46(41)62-43(40)31-10-12-34(48)13-11-31)60-36(25-55)24-33-4-2-3-5-38(33)59-26-35-16-17-50-44(53-35)32-8-6-30(7-9-32)27-61(56)57/h2-17,25,28,36,49,56-57H,18-24,26-27H2,1H3.

What are the key properties of [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid?

[4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid has a molecular weight of 893.38 g/mol, XLogP of 8.43, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[2-[2-[5-[3-chloro-2-methyl-4-(2-piperazin-1-ylethoxy)phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-oxopropyl]phenoxy]methyl]pyrimidin-2-yl]phenyl]methylphosphonous acid is sourced from PubChem (CID 155325186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).