2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C48H46Cl2FN7O5S — CID 135340112

About 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135340112) has the molecular formula C48H46Cl2FN7O5S and a molecular weight of 922.91 g/mol. Its IUPAC name is 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 135340112
• Molecular Formula: C48H46Cl2FN7O5S
• Molecular Weight: 922.91 g/mol
• Exact Mass: 921.26
• IUPAC Name: 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2CC(Nc2ncnc3sc(-c4ccc(F)cc4)c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C48H46Cl2FN7O5S/c1-28-38(29(2)42(50)43(41(28)49)62-24-23-58-21-19-57(3)20-22-58)39-40-46(53-27-54-47(40)64-44(39)30-13-15-32(51)16-14-30)56-35(48(59)60)25-31-9-5-7-11-36(31)63-26-33-17-18-52-45(55-33)34-10-6-8-12-37(34)61-4/h5-18,27,35H,19-26H2,1-4H3,(H,59,60)(H,53,54,56)
• InChIKey: WUROAPOHLBGDBD-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 135.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.91
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135340112) is 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2CC(Nc2ncnc3sc(-c4ccc(F)cc4)c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is WUROAPOHLBGDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Cl2FN7O5S/c1-28-38(29(2)42(50)43(41(28)49)62-24-23-58-21-19-57(3)20-22-58)39-40-46(53-27-54-47(40)64-44(39)30-13-15-32(51)16-14-30)56-35(48(59)60)25-31-9-5-7-11-36(31)63-26-33-17-18-52-45(55-33)34-10-6-8-12-37(34)61-4/h5-18,27,35H,19-26H2,1-4H3,(H,59,60)(H,53,54,56).

What are the key properties of 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 922.91 g/mol, XLogP of 9.87, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135340112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).