1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone

C28H29FN6O — CID 59070935

IUPAC1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H29FN6O/c1-19(21-6-4-3-5-7-21)31-28-30-15-12-26(33-28)35-18-25(22-13-16-34(17-14-22)20(2)36)32-27(35)23-8-10-24(29)11-9-23/h3-12,15,18-19,22H,13-14,16-17H2,1-2H3,(H,30,31,33)/t19-/m0/s1
InChIKeyPYURZKSXJBNSOB-IBGZPJMESA-N
MW484.58 g/mol
LogP5.37
Rot. Bonds6

About 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone

1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 59070935) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone
PubChem CID59070935
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC Name1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H29FN6O/c1-19(21-6-4-3-5-7-21)31-28-30-15-12-26(33-28)35-18-25(22-13-16-34(17-14-22)20(2)36)32-27(35)23-8-10-24(29)11-9-23/h3-12,15,18-19,22H,13-14,16-17H2,1-2H3,(H,30,31,33)/t19-/m0/s1
InChIKeyPYURZKSXJBNSOB-IBGZPJMESA-N
XLogP5.37
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carbaldehyde;4-[2-(4-fluorophenyl)-4-piperidin-4-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 157303730
2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
CID 59070938
4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-1-methylpiperidin-4-ol
CID 20594042
4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
CID 159210332
4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 20594027
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-4-hydroxypiperidine-1-carboxylate
CID 59070927
4-[4-bromo-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;tert-butyl (1S,5R)-3-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160703637
[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 22254830
tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 142028865
[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 54499069
ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol
CID 20594104
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 21354519

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone (CID 59070935) is 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is PYURZKSXJBNSOB-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29FN6O/c1-19(21-6-4-3-5-7-21)31-28-30-15-12-26(33-28)35-18-25(22-13-16-34(17-14-22)20(2)36)32-27(35)23-8-10-24(29)11-9-23/h3-12,15,18-19,22H,13-14,16-17H2,1-2H3,(H,30,31,33)/t19-/m0/s1.
What are the key properties of 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone?
1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 484.58 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59070935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).