1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one

C21H24FN5O2 — CID 172592391

IUPAC1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
SMILESCC(=O)N1CCC(Nc2ncc(F)c(-c3cccc(N4CCCC4=O)c3)n2)CC1
InChIInChI=1S/C21H24FN5O2/c1-14(28)26-10-7-16(8-11-26)24-21-23-13-18(22)20(25-21)15-4-2-5-17(12-15)27-9-3-6-19(27)29/h2,4-5,12-13,16H,3,6-11H2,1H3,(H,23,24,25)
InChIKeyKTKOAHQMWSNYSC-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.83
Rot. Bonds4

About 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one

1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one (PubChem CID 172592391) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
PubChem CID172592391
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
SMILESCC(=O)N1CCC(Nc2ncc(F)c(-c3cccc(N4CCCC4=O)c3)n2)CC1
InChIInChI=1S/C21H24FN5O2/c1-14(28)26-10-7-16(8-11-26)24-21-23-13-18(22)20(25-21)15-4-2-5-17(12-15)27-9-3-6-19(27)29/h2,4-5,12-13,16H,3,6-11H2,1H3,(H,23,24,25)
InChIKeyKTKOAHQMWSNYSC-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591406
cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591290
tert-butyl 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172591367
1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172592356
cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172591784
4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592733
cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591380
1-[4-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-one
CID 172590166
1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172590155
tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate
CID 172590921
N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590854
[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate
CID 172591870

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one (CID 172592391) is 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one is CC(=O)N1CCC(Nc2ncc(F)c(-c3cccc(N4CCCC4=O)c3)n2)CC1.
What is the InChIKey of 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one?
The InChIKey is KTKOAHQMWSNYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-14(28)26-10-7-16(8-11-26)24-21-23-13-18(22)20(25-21)15-4-2-5-17(12-15)27-9-3-6-19(27)29/h2,4-5,12-13,16H,3,6-11H2,1H3,(H,23,24,25).
What are the key properties of 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one?
1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one has a molecular weight of 397.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 172592391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).