1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one

C25H31FN6O3S — CID 11432284

IUPAC1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one
SMILESCC(C)S(=O)(=O)N1CCC(Nc2nccc(-c3cn(C4CCC4)c(=O)n3-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C25H31FN6O3S/c1-17(2)36(34,35)30-14-11-19(12-15-30)28-24-27-13-10-22(29-24)23-16-31(20-4-3-5-20)25(33)32(23)21-8-6-18(26)7-9-21/h6-10,13,16-17,19-20H,3-5,11-12,14-15H2,1-2H3,(H,27,28,29)
InChIKeyDWFSQPOCCBGIGA-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.57
Rot. Bonds7

About 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one

1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one (PubChem CID 11432284) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one.

Molecular Properties

Compound Name1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one
PubChem CID11432284
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC Name1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one
SMILESCC(C)S(=O)(=O)N1CCC(Nc2nccc(-c3cn(C4CCC4)c(=O)n3-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C25H31FN6O3S/c1-17(2)36(34,35)30-14-11-19(12-15-30)28-24-27-13-10-22(29-24)23-16-31(20-4-3-5-20)25(33)32(23)21-8-6-18(26)7-9-21/h6-10,13,16-17,19-20H,3-5,11-12,14-15H2,1-2H3,(H,27,28,29)
InChIKeyDWFSQPOCCBGIGA-UHFFFAOYSA-N
XLogP3.57
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one?
The IUPAC name of 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one (CID 11432284) is 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one.
What is the SMILES notation for 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one?
The canonical SMILES for 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one is CC(C)S(=O)(=O)N1CCC(Nc2nccc(-c3cn(C4CCC4)c(=O)n3-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one?
The InChIKey is DWFSQPOCCBGIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-17(2)36(34,35)30-14-11-19(12-15-30)28-24-27-13-10-22(29-24)23-16-31(20-4-3-5-20)25(33)32(23)21-8-6-18(26)7-9-21/h6-10,13,16-17,19-20H,3-5,11-12,14-15H2,1-2H3,(H,27,28,29).
What are the key properties of 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one?
1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one has a molecular weight of 514.63 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(4-fluorophenyl)-4-[2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-2-one is sourced from PubChem (CID 11432284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).