2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C48H48ClF2N7O6S — CID 170596934

About 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 170596934) has the molecular formula C48H48ClF2N7O6S and a molecular weight of 924.47 g/mol. Its IUPAC name is 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 170596934
• Molecular Formula: C48H48ClF2N7O6S
• Molecular Weight: 924.47 g/mol
• Exact Mass: 923.30
• IUPAC Name: 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: C/C=C(/C=C\C(OCCN1CCN(C)CC1)=C(/C)Cl)c1c(-c2cc(N)c(F)c(F)c2)sc2ncnc(OC(Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c12
• InChI: InChI=1S/C48H48ClF2N7O6S/c1-5-30(14-15-37(29(2)49)62-23-22-58-20-18-57(3)19-21-58)41-42-46(54-28-55-47(42)65-44(41)32-24-35(50)43(51)36(52)25-32)64-40(48(59)60)26-31-10-6-8-12-38(31)63-27-33-16-17-53-45(56-33)34-11-7-9-13-39(34)61-4/h5-17,24-25,28,40H,18-23,26-27,52H2,1-4H3,(H,59,60)/b15-14-,30-5-,37-29-
• InChIKey: OEPYXYXGUUCLRZ-WFIZOFRJSA-N
• XLogP: 9.03
• TPSA: 158.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.47
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 170596934) is 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is C/C=C(/C=C\C(OCCN1CCN(C)CC1)=C(/C)Cl)c1c(-c2cc(N)c(F)c(F)c2)sc2ncnc(OC(Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c12.

What is the InChIKey of 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is OEPYXYXGUUCLRZ-WFIZOFRJSA-N. The full InChI is InChI=1S/C48H48ClF2N7O6S/c1-5-30(14-15-37(29(2)49)62-23-22-58-20-18-57(3)19-21-58)41-42-46(54-28-55-47(42)65-44(41)32-24-35(50)43(51)36(52)25-32)64-40(48(59)60)26-31-10-6-8-12-38(31)63-27-33-16-17-53-45(56-33)34-11-7-9-13-39(34)61-4/h5-17,24-25,28,40H,18-23,26-27,52H2,1-4H3,(H,59,60)/b15-14-,30-5-,37-29-.

What are the key properties of 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 924.47 g/mol, XLogP of 9.03, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 170596934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).