2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol

C47H46ClFN6O5S — CID 156720798

About 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol

2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol (PubChem CID 156720798) has the molecular formula C47H46ClFN6O5S and a molecular weight of 861.44 g/mol. Its IUPAC name is 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol
• PubChem CID: 156720798
• Molecular Formula: C47H46ClFN6O5S
• Molecular Weight: 861.44 g/mol
• Exact Mass: 860.29
• IUPAC Name: 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2CC(CO)Oc2nsc3cnc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)n1
• InChI: InChI=1S/C47H46ClFN6O5S/c1-30-36(16-17-40(44(30)48)58-25-24-55-22-20-54(2)21-23-55)42-43-41(27-51-45(42)31-12-14-33(49)15-13-31)61-53-47(43)60-35(28-56)26-32-8-4-6-10-38(32)59-29-34-18-19-50-46(52-34)37-9-5-7-11-39(37)57-3/h4-19,27,35,56H,20-26,28-29H2,1-3H3
• InChIKey: PYXBMYRKLFALSI-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 115.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.44
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol?

The IUPAC name of 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol (CID 156720798) is 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol.

What is the SMILES notation for 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol?

The canonical SMILES for 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol is COc1ccccc1-c1nccc(COc2ccccc2CC(CO)Oc2nsc3cnc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)n1.

What is the InChIKey of 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol?

The InChIKey is PYXBMYRKLFALSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46ClFN6O5S/c1-30-36(16-17-40(44(30)48)58-25-24-55-22-20-54(2)21-23-55)42-43-41(27-51-45(42)31-12-14-33(49)15-13-31)61-53-47(43)60-35(28-56)26-32-8-4-6-10-38(32)59-29-34-18-19-50-46(52-34)37-9-5-7-11-39(37)57-3/h4-19,27,35,56H,20-26,28-29H2,1-3H3.

What are the key properties of 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol?

2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol has a molecular weight of 861.44 g/mol, XLogP of 8.78, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-(4-fluorophenyl)-[1,2]thiazolo[5,4-c]pyridin-3-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 156720798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).