1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one

C25H24FN7O3S — CID 90326617

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
SMILESCCn1cc(-c2cccc(N3CCN(c4ccc(S(C)(=O)=O)cc4)C3=O)c2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C25H24FN7O3S/c1-3-31-15-19(23(30-31)20-11-12-28-24(27)29-20)18-5-4-6-21(22(18)26)33-14-13-32(25(33)34)16-7-9-17(10-8-16)37(2,35)36/h4-12,15H,3,13-14H2,1-2H3,(H2,27,28,29)
InChIKeyOBPJOUAXFXHIPY-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.60
Rot. Bonds6

About 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one

1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one (PubChem CID 90326617) has the molecular formula C25H24FN7O3S and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
PubChem CID90326617
Molecular FormulaC25H24FN7O3S
Molecular Weight521.58 g/mol
Exact Mass521.16
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one
SMILESCCn1cc(-c2cccc(N3CCN(c4ccc(S(C)(=O)=O)cc4)C3=O)c2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C25H24FN7O3S/c1-3-31-15-19(23(30-31)20-11-12-28-24(27)29-20)18-5-4-6-21(22(18)26)33-14-13-32(25(33)34)16-7-9-17(10-8-16)37(2,35)36/h4-12,15H,3,13-14H2,1-2H3,(H2,27,28,29)
InChIKeyOBPJOUAXFXHIPY-UHFFFAOYSA-N
XLogP3.60
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one (CID 90326617) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one is CCn1cc(-c2cccc(N3CCN(c4ccc(S(C)(=O)=O)cc4)C3=O)c2F)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one?
The InChIKey is OBPJOUAXFXHIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3S/c1-3-31-15-19(23(30-31)20-11-12-28-24(27)29-20)18-5-4-6-21(22(18)26)33-14-13-32(25(33)34)16-7-9-17(10-8-16)37(2,35)36/h4-12,15H,3,13-14H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one has a molecular weight of 521.58 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)imidazolidin-2-one is sourced from PubChem (CID 90326617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).