3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C56H68ClN9O11S — CID 145047687

About 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 145047687) has the molecular formula C56H68ClN9O11S and a molecular weight of 1110.73 g/mol. Its IUPAC name is 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 145047687
• Molecular Formula: C56H68ClN9O11S
• Molecular Weight: 1110.73 g/mol
• Exact Mass: 1109.44
• IUPAC Name: 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• SMILES: CNCC(O)COc1cccc(-c2nc(NCCCN3CCC(COCCN(CCOC)c4cc(-c5ccc6c(c5)OCCO6)nc(-c5cc(Cl)cc(OCC(O)CNC)c5)n4)C3=O)cc(-c3ccc(S(C)(=O)=O)cc3)n2)c1
• InChI: InChI=1S/C56H68ClN9O11S/c1-58-32-43(67)35-76-45-8-5-7-39(26-45)54-61-48(37-9-12-47(13-10-37)78(4,70)71)30-52(63-54)60-16-6-17-66-18-15-40(56(66)69)34-73-22-20-65(19-21-72-3)53-31-49(38-11-14-50-51(28-38)75-24-23-74-50)62-55(64-53)41-25-42(57)29-46(27-41)77-36-44(68)33-59-2/h5,7-14,25-31,40,43-44,58-59,67-68H,6,15-24,32-36H2,1-4H3,(H,60,61,63)
• InChIKey: FXRGRRBJCOJHBM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 241.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.73
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 145047687) is 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCC(COCCN(CCOC)c4cc(-c5ccc6c(c5)OCCO6)nc(-c5cc(Cl)cc(OCC(O)CNC)c5)n4)C3=O)cc(-c3ccc(S(C)(=O)=O)cc3)n2)c1.

What is the InChIKey of 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is FXRGRRBJCOJHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68ClN9O11S/c1-58-32-43(67)35-76-45-8-5-7-39(26-45)54-61-48(37-9-12-47(13-10-37)78(4,70)71)30-52(63-54)60-16-6-17-66-18-15-40(56(66)69)34-73-22-20-65(19-21-72-3)53-31-49(38-11-14-50-51(28-38)75-24-23-74-50)62-55(64-53)41-25-42(57)29-46(27-41)77-36-44(68)33-59-2/h5,7-14,25-31,40,43-44,58-59,67-68H,6,15-24,32-36H2,1-4H3,(H,60,61,63).

What are the key properties of 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 1110.73 g/mol, XLogP of 5.50, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 145047687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).