1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one

C29H27F3N4O4S — CID 158556736

IUPAC1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCCS(=O)(=O)c1cccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)c1
InChIInChI=1S/C29H27F3N4O4S/c1-3-41(38,39)26-6-4-5-22(19-26)34-28-33-16-15-27(35-28)36(2)23-11-7-20(8-12-23)17-24(37)18-21-9-13-25(14-10-21)40-29(30,31)32/h4-16,19H,3,17-18H2,1-2H3,(H,33,34,35)
InChIKeyHQJRSARTMZSJEZ-UHFFFAOYSA-N
MW584.62 g/mol
LogP6.03
Rot. Bonds11

About 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one

1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 158556736) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID158556736
Molecular FormulaC29H27F3N4O4S
Molecular Weight584.62 g/mol
Exact Mass584.17
IUPAC Name1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCCS(=O)(=O)c1cccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)c1
InChIInChI=1S/C29H27F3N4O4S/c1-3-41(38,39)26-6-4-5-22(19-26)34-28-33-16-15-27(35-28)36(2)23-11-7-20(8-12-23)17-24(37)18-21-9-13-25(14-10-21)40-29(30,31)32/h4-16,19H,3,17-18H2,1-2H3,(H,33,34,35)
InChIKeyHQJRSARTMZSJEZ-UHFFFAOYSA-N
XLogP6.03
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one (CID 158556736) is 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one is CCS(=O)(=O)c1cccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)c1.
What is the InChIKey of 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is HQJRSARTMZSJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-3-41(38,39)26-6-4-5-22(19-26)34-28-33-16-15-27(35-28)36(2)23-11-7-20(8-12-23)17-24(37)18-21-9-13-25(14-10-21)40-29(30,31)32/h4-16,19H,3,17-18H2,1-2H3,(H,33,34,35).
What are the key properties of 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 584.62 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-ethylsulfonylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 158556736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).