2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid

C24H24FN3O4 — CID 159025219

IUPAC2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCCC(=O)c1cc(CCc2cnc(Nc3ccc(CC(=O)O)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H24FN3O4/c1-3-20(29)18-11-17(23(25)21(12-18)32-2)7-4-16-13-26-24(27-14-16)28-19-8-5-15(6-9-19)10-22(30)31/h5-6,8-9,11-14H,3-4,7,10H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyJUETZRQRJPUPIQ-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.37
Rot. Bonds10

About 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid

2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid (PubChem CID 159025219) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
PubChem CID159025219
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCCC(=O)c1cc(CCc2cnc(Nc3ccc(CC(=O)O)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H24FN3O4/c1-3-20(29)18-11-17(23(25)21(12-18)32-2)7-4-16-13-26-24(27-14-16)28-19-8-5-15(6-9-19)10-22(30)31/h5-6,8-9,11-14H,3-4,7,10H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyJUETZRQRJPUPIQ-UHFFFAOYSA-N
XLogP4.37
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 162030604
1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 147967394
1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 161400817
1-[3-[2-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158241282
1-[4-fluoro-3-methoxy-5-[2-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 160824966
1-[4-fluoro-3-methoxy-5-[2-[2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 160970168
1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158551159
3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158882074
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide
CID 118687857
4-fluoro-3-methoxy-N-methyl-5-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzamide
CID 85469085
1-[4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]propan-1-one
CID 147378161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid (CID 159025219) is 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid is CCC(=O)c1cc(CCc2cnc(Nc3ccc(CC(=O)O)cc3)nc2)c(F)c(OC)c1.
What is the InChIKey of 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid?
The InChIKey is JUETZRQRJPUPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-3-20(29)18-11-17(23(25)21(12-18)32-2)7-4-16-13-26-24(27-14-16)28-19-8-5-15(6-9-19)10-22(30)31/h5-6,8-9,11-14H,3-4,7,10H2,1-2H3,(H,30,31)(H,26,27,28).
What are the key properties of 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid?
2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid has a molecular weight of 437.47 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 159025219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).