2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate

C52H65FN13O8+ — CID 123272960

About 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate

2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 123272960) has the molecular formula C52H65FN13O8+ and a molecular weight of 1019.17 g/mol. Its IUPAC name is 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 123272960
• Molecular Formula: C52H65FN13O8+
• Molecular Weight: 1019.17 g/mol
• Exact Mass: 1018.51
• IUPAC Name: 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)o[n+](-c4cc(OCC(O)CNC)cc(-c5nc(Nc6c(C)nn(C)c6C)cc(-c6c(C)noc6C)n5)c4)c3C)c(C)c(N3CCN(C(=O)OCCF)CC3)n2)c1
• InChI: InChI=1S/C52H65FN13O8/c1-29-47(59-49(36-12-11-13-41(21-36)71-27-39(67)25-54-8)60-51(29)64-15-17-65(18-16-64)52(69)70-19-14-53)46-32(4)66(74-35(46)7)38-20-37(22-42(23-38)72-28-40(68)26-55-9)50-56-43(45-30(2)62-73-34(45)6)24-44(58-50)57-48-31(3)61-63(10)33(48)5/h11-13,20-24,39-40,54-55,67-68H,14-19,25-28H2,1-10H3,(H,56,57,58)/q+1
• InChIKey: VSCNFXQXDKKWTR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 240.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.17
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 123272960) is 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(-c3c(C)o[n+](-c4cc(OCC(O)CNC)cc(-c5nc(Nc6c(C)nn(C)c6C)cc(-c6c(C)noc6C)n5)c4)c3C)c(C)c(N3CCN(C(=O)OCCF)CC3)n2)c1.

What is the InChIKey of 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is VSCNFXQXDKKWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65FN13O8/c1-29-47(59-49(36-12-11-13-41(21-36)71-27-39(67)25-54-8)60-51(29)64-15-17-65(18-16-64)52(69)70-19-14-53)46-32(4)66(74-35(46)7)38-20-37(22-42(23-38)72-28-40(68)26-55-9)50-56-43(45-30(2)62-73-34(45)6)24-44(58-50)57-48-31(3)61-63(10)33(48)5/h11-13,20-24,39-40,54-55,67-68H,14-19,25-28H2,1-10H3,(H,56,57,58)/q+1.

What are the key properties of 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1019.17 g/mol, XLogP of 5.57, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl 4-[6-[2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123272960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).