1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one

C27H30FN3O3 — CID 158882074

IUPAC1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(COc2cnc(Nc3ccc(C4CCCCC4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C27H30FN3O3/c1-3-24(32)20-13-21(26(28)25(14-20)33-2)17-34-23-15-29-27(30-16-23)31-22-11-9-19(10-12-22)18-7-5-4-6-8-18/h9-16,18H,3-8,17H2,1-2H3,(H,29,30,31)
InChIKeyDKRJIPYRMFIHST-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.59
Rot. Bonds9

About 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one

1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one (PubChem CID 158882074) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
PubChem CID158882074
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(COc2cnc(Nc3ccc(C4CCCCC4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C27H30FN3O3/c1-3-24(32)20-13-21(26(28)25(14-20)33-2)17-34-23-15-29-27(30-16-23)31-22-11-9-19(10-12-22)18-7-5-4-6-8-18/h9-16,18H,3-8,17H2,1-2H3,(H,29,30,31)
InChIKeyDKRJIPYRMFIHST-UHFFFAOYSA-N
XLogP6.59
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[2-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158224131
4-fluoro-3-methoxy-N-methyl-5-[[2-[(6-piperidin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]oxymethyl]benzamide
CID 90435728
2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159025219
3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 118687836
1-[3-[2-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158241282
3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 90435975
1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 162030604
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-[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-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158551159
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one (CID 158882074) is 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one is CCC(=O)c1cc(COc2cnc(Nc3ccc(C4CCCCC4)cc3)nc2)c(F)c(OC)c1.
What is the InChIKey of 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The InChIKey is DKRJIPYRMFIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-3-24(32)20-13-21(26(28)25(14-20)33-2)17-34-23-15-29-27(30-16-23)31-22-11-9-19(10-12-22)18-7-5-4-6-8-18/h9-16,18H,3-8,17H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one has a molecular weight of 463.55 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one is sourced from PubChem (CID 158882074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).