tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate

C26H28FN5O4 — CID 172590921

IUPACtert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(Nc2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)CC1=O
InChIInChI=1S/C26H28FN5O4/c1-26(2,3)36-23(35)16-31-12-10-18(14-22(31)34)29-25-28-15-20(27)24(30-25)17-7-6-8-19(13-17)32-11-5-4-9-21(32)33/h4-9,11,13,15,18H,10,12,14,16H2,1-3H3,(H,28,29,30)
InChIKeyOVYIABBMMGFEMF-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.18
Rot. Bonds6

About tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate

tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate (PubChem CID 172590921) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate
PubChem CID172590921
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Nametert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(Nc2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)CC1=O
InChIInChI=1S/C26H28FN5O4/c1-26(2,3)36-23(35)16-31-12-10-18(14-22(31)34)29-25-28-15-20(27)24(30-25)17-7-6-8-19(13-17)32-11-5-4-9-21(32)33/h4-9,11,13,15,18H,10,12,14,16H2,1-3H3,(H,28,29,30)
InChIKeyOVYIABBMMGFEMF-UHFFFAOYSA-N
XLogP3.18
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate with MolForge

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Related Compounds

3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid
CID 172590805
1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172592698
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
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-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391
cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172590226
methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591406
1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one
CID 172591905
4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172591860
[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 172589859
4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172591814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate (CID 172590921) is tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(Nc2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)CC1=O.
What is the InChIKey of tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate?
The InChIKey is OVYIABBMMGFEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-26(2,3)36-23(35)16-31-12-10-18(14-22(31)34)29-25-28-15-20(27)24(30-25)17-7-6-8-19(13-17)32-11-5-4-9-21(32)33/h4-9,11,13,15,18H,10,12,14,16H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate?
tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate has a molecular weight of 493.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate is sourced from PubChem (CID 172590921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).