2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

C29H24FN5O4S — CID 25001504

IUPAC2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
SMILESCn1c(Cc2ccccc2)ncc(-c2ccc(Oc3ccnc(Nc4cccc(S(C)(=O)=O)c4)n3)c(F)c2)c1=O
InChIInChI=1S/C29H24FN5O4S/c1-35-26(15-19-7-4-3-5-8-19)32-18-23(28(35)36)20-11-12-25(24(30)16-20)39-27-13-14-31-29(34-27)33-21-9-6-10-22(17-21)40(2,37)38/h3-14,16-18H,15H2,1-2H3,(H,31,33,34)
InChIKeyKEYZZJFMQVXHBB-UHFFFAOYSA-N
MW557.61 g/mol
LogP4.91
Rot. Bonds8

About 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 25001504) has the molecular formula C29H24FN5O4S and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
PubChem CID25001504
Molecular FormulaC29H24FN5O4S
Molecular Weight557.61 g/mol
Exact Mass557.15
IUPAC Name2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
SMILESCn1c(Cc2ccccc2)ncc(-c2ccc(Oc3ccnc(Nc4cccc(S(C)(=O)=O)c4)n3)c(F)c2)c1=O
InChIInChI=1S/C29H24FN5O4S/c1-35-26(15-19-7-4-3-5-8-19)32-18-23(28(35)36)20-11-12-25(24(30)16-20)39-27-13-14-31-29(34-27)33-21-9-6-10-22(17-21)40(2,37)38/h3-14,16-18H,15H2,1-2H3,(H,31,33,34)
InChIKeyKEYZZJFMQVXHBB-UHFFFAOYSA-N
XLogP4.91
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (CID 25001504) is 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is Cn1c(Cc2ccccc2)ncc(-c2ccc(Oc3ccnc(Nc4cccc(S(C)(=O)=O)c4)n3)c(F)c2)c1=O.
What is the InChIKey of 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is KEYZZJFMQVXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O4S/c1-35-26(15-19-7-4-3-5-8-19)32-18-23(28(35)36)20-11-12-25(24(30)16-20)39-27-13-14-31-29(34-27)33-21-9-6-10-22(17-21)40(2,37)38/h3-14,16-18H,15H2,1-2H3,(H,31,33,34).
What are the key properties of 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 557.61 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 25001504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).