3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol

C46H44ClFN6O4S — CID 167085593

About 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol

3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol (PubChem CID 167085593) has the molecular formula C46H44ClFN6O4S and a molecular weight of 831.41 g/mol. Its IUPAC name is 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol.

Molecular Properties

• Compound Name: 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol
• PubChem CID: 167085593
• Molecular Formula: C46H44ClFN6O4S
• Molecular Weight: 831.41 g/mol
• Exact Mass: 830.28
• IUPAC Name: 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol
• SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(C)Cc4ccccc4OCc4ccnc(-c5cccc(O)c5)n4)c23)ccc(OCCN2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C46H44ClFN6O4S/c1-29(25-32-7-4-5-10-38(32)57-27-35-17-18-49-44(52-35)33-8-6-9-36(55)26-33)58-45-41-40(43(59-46(41)51-28-50-45)31-11-13-34(48)14-12-31)37-15-16-39(42(47)30(37)2)56-24-23-54-21-19-53(3)20-22-54/h4-18,26,28-29,55H,19-25,27H2,1-3H3
• InChIKey: JQXUMHJFIJKEFN-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 105.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.41
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol?

The IUPAC name of 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol (CID 167085593) is 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol.

What is the SMILES notation for 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol?

The canonical SMILES for 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol is Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(C)Cc4ccccc4OCc4ccnc(-c5cccc(O)c5)n4)c23)ccc(OCCN2CCN(C)CC2)c1Cl.

What is the InChIKey of 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol?

The InChIKey is JQXUMHJFIJKEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44ClFN6O4S/c1-29(25-32-7-4-5-10-38(32)57-27-35-17-18-49-44(52-35)33-8-6-9-36(55)26-33)58-45-41-40(43(59-46(41)51-28-50-45)31-11-13-34(48)14-12-31)37-15-16-39(42(47)30(37)2)56-24-23-54-21-19-53(3)20-22-54/h4-18,26,28-29,55H,19-25,27H2,1-3H3.

What are the key properties of 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol?

3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol has a molecular weight of 831.41 g/mol, XLogP of 9.50, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropyl]phenoxy]methyl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 167085593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).