1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one

C28H25F3N4O4S — CID 159185132

IUPAC1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C28H25F3N4O4S/c1-35(26-14-15-32-27(34-26)33-21-4-3-5-25(18-21)40(2,37)38)22-10-6-19(7-11-22)16-23(36)17-20-8-12-24(13-9-20)39-28(29,30)31/h3-15,18H,16-17H2,1-2H3,(H,32,33,34)
InChIKeyKNJUTMYEFIUOJL-UHFFFAOYSA-N
MW570.59 g/mol
LogP5.64
Rot. Bonds10

About 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one

1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 159185132) has the molecular formula C28H25F3N4O4S and a molecular weight of 570.59 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID159185132
Molecular FormulaC28H25F3N4O4S
Molecular Weight570.59 g/mol
Exact Mass570.15
IUPAC Name1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C28H25F3N4O4S/c1-35(26-14-15-32-27(34-26)33-21-4-3-5-25(18-21)40(2,37)38)22-10-6-19(7-11-22)16-23(36)17-20-8-12-24(13-9-20)39-28(29,30)31/h3-15,18H,16-17H2,1-2H3,(H,32,33,34)
InChIKeyKNJUTMYEFIUOJL-UHFFFAOYSA-N
XLogP5.64
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one (CID 159185132) is 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is KNJUTMYEFIUOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4S/c1-35(26-14-15-32-27(34-26)33-21-4-3-5-25(18-21)40(2,37)38)22-10-6-19(7-11-22)16-23(36)17-20-8-12-24(13-9-20)39-28(29,30)31/h3-15,18H,16-17H2,1-2H3,(H,32,33,34).
What are the key properties of 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 570.59 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 159185132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).