4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one

C27H29FN6O3S — CID 11497869

IUPAC4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one
SMILESCC(C)n1cc(-c2ccnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)n2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H29FN6O3S/c1-19(2)33-18-25(34(27(33)35)22-10-8-20(28)9-11-22)24-12-15-29-26(31-24)30-21-13-16-32(17-14-21)38(36,37)23-6-4-3-5-7-23/h3-12,15,18-19,21H,13-14,16-17H2,1-2H3,(H,29,30,31)
InChIKeyXWOSKZUBEBYQQZ-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.08
Rot. Bonds7

About 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one

4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one (PubChem CID 11497869) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one
PubChem CID11497869
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC Name4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one
SMILESCC(C)n1cc(-c2ccnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)n2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H29FN6O3S/c1-19(2)33-18-25(34(27(33)35)22-10-8-20(28)9-11-22)24-12-15-29-26(31-24)30-21-13-16-32(17-14-21)38(36,37)23-6-4-3-5-7-23/h3-12,15,18-19,21H,13-14,16-17H2,1-2H3,(H,29,30,31)
InChIKeyXWOSKZUBEBYQQZ-UHFFFAOYSA-N
XLogP4.08
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride
CID 11556138
3-(4-fluorophenyl)-1-propan-2-yl-4-[2-[[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]pyrimidin-4-yl]imidazol-2-one
CID 11642342
3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-propan-2-ylimidazol-2-one
CID 11671228
1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one
CID 11432284
3-(4-fluorophenyl)-1-(1-methoxypropan-2-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one
CID 58942348
6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal
CID 163502288
1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]imidazol-2-one;dihydrochloride
CID 11599224
3-[4-[[4-[3-(4-fluorophenyl)-1-(2-methylpropyl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one
CID 11512093
1-ethyl-4-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-3-phenylimidazol-2-one
CID 59593244
3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride
CID 11534169
5-[2-[(4-cyclononylcyclohexyl)amino]pyrimidin-4-yl]-1-(4-fluorophenyl)-4-methyl-3-propan-2-ylimidazol-2-one
CID 143130067
3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride
CID 11656968

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one?
The IUPAC name of 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one (CID 11497869) is 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one.
What is the SMILES notation for 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one?
The canonical SMILES for 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one is CC(C)n1cc(-c2ccnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)n2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one?
The InChIKey is XWOSKZUBEBYQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-19(2)33-18-25(34(27(33)35)22-10-8-20(28)9-11-22)24-12-15-29-26(31-24)30-21-13-16-32(17-14-21)38(36,37)23-6-4-3-5-7-23/h3-12,15,18-19,21H,13-14,16-17H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one?
4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one has a molecular weight of 536.63 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one is sourced from PubChem (CID 11497869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).