3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C54H65F3N10O9S — CID 145048194

IUPAC3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCC(COCCN(CCOC)c4cc(-c5ccc(S(C)(=O)=O)cc5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3=O)cc(-c3ccc(C(F)(F)F)nc3)n2)c1
InChIInChI=1S/C54H65F3N10O9S/c1-58-31-41(68)34-75-43-10-5-8-37(26-43)51-62-46(39-14-17-48(61-30-39)54(55,56)57)28-49(64-51)60-19-7-20-67-21-18-40(53(67)70)33-74-25-23-66(22-24-73-3)50-29-47(36-12-15-45(16-13-36)77(4,71)72)63-52(65-50)38-9-6-11-44(27-38)76-35-42(69)32-59-2/h5-6,8-17,26-30,40-42,58-59,68-69H,7,18-25,31-35H2,1-4H3,(H,60,62,64)
InChIKeyCTTQNZKYDFDANR-UHFFFAOYSA-N
MW1087.24 g/mol
LogP5.49
Rot. Bonds29

About 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 145048194) has the molecular formula C54H65F3N10O9S and a molecular weight of 1087.24 g/mol. Its IUPAC name is 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID145048194
Molecular FormulaC54H65F3N10O9S
Molecular Weight1087.24 g/mol
Exact Mass1086.46
IUPAC Name3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCC(COCCN(CCOC)c4cc(-c5ccc(S(C)(=O)=O)cc5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3=O)cc(-c3ccc(C(F)(F)F)nc3)n2)c1
InChIInChI=1S/C54H65F3N10O9S/c1-58-31-41(68)34-75-43-10-5-8-37(26-43)51-62-46(39-14-17-48(61-30-39)54(55,56)57)28-49(64-51)60-19-7-20-67-21-18-40(53(67)70)33-74-25-23-66(22-24-73-3)50-29-47(36-12-15-45(16-13-36)77(4,71)72)63-52(65-50)38-9-6-11-44(27-38)76-35-42(69)32-59-2/h5-6,8-17,26-30,40-42,58-59,68-69H,7,18-25,31-35H2,1-4H3,(H,60,62,64)
InChIKeyCTTQNZKYDFDANR-UHFFFAOYSA-N
XLogP5.49
TPSA235.61 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.24
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

US10633389, Example 71-1
CID 85472934
US10633389, Example 73-1
CID 85473056
1-[3-[[6-[6-(1,1-Difluoroethyl)-3-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117606901
1-[4-[2-[3-[2-Hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 157433162
1-[3-[4-[6-(1,1-Difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 158189706
1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 161216227
3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile
CID 123955744
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
1-[3-[[6-(Cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one
CID 145048051

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 145048194) is 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCC(COCCN(CCOC)c4cc(-c5ccc(S(C)(=O)=O)cc5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3=O)cc(-c3ccc(C(F)(F)F)nc3)n2)c1.
What is the InChIKey of 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is CTTQNZKYDFDANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65F3N10O9S/c1-58-31-41(68)34-75-43-10-5-8-37(26-43)51-62-46(39-14-17-48(61-30-39)54(55,56)57)28-49(64-51)60-19-7-20-67-21-18-40(53(67)70)33-74-25-23-66(22-24-73-3)50-29-47(36-12-15-45(16-13-36)77(4,71)72)63-52(65-50)38-9-6-11-44(27-38)76-35-42(69)32-59-2/h5-6,8-17,26-30,40-42,58-59,68-69H,7,18-25,31-35H2,1-4H3,(H,60,62,64).
What are the key properties of 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 1087.24 g/mol, XLogP of 5.49, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 145048194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).