methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C22H25FN4O3 — CID 172591406

IUPACmethyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCCC4=O)c3)n2)CC1
InChIInChI=1S/C22H25FN4O3/c1-30-21(29)14-7-9-16(10-8-14)25-22-24-13-18(23)20(26-22)15-4-2-5-17(12-15)27-11-3-6-19(27)28/h2,4-5,12-14,16H,3,6-11H2,1H3,(H,24,25,26)
InChIKeyALGSKBWGAHMCLM-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.55
Rot. Bonds5

About methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 172591406) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID172591406
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Namemethyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCCC4=O)c3)n2)CC1
InChIInChI=1S/C22H25FN4O3/c1-30-21(29)14-7-9-16(10-8-14)25-22-24-13-18(23)20(26-22)15-4-2-5-17(12-15)27-11-3-6-19(27)28/h2,4-5,12-14,16H,3,6-11H2,1H3,(H,24,25,26)
InChIKeyALGSKBWGAHMCLM-UHFFFAOYSA-N
XLogP3.55
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391
cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591290
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
cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172591784
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-[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
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
1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172592698
cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172590226
3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid
CID 172590805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 172591406) is methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCCC4=O)c3)n2)CC1.
What is the InChIKey of methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is ALGSKBWGAHMCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-30-21(29)14-7-9-16(10-8-14)25-22-24-13-18(23)20(26-22)15-4-2-5-17(12-15)27-11-3-6-19(27)28/h2,4-5,12-14,16H,3,6-11H2,1H3,(H,24,25,26).
What are the key properties of methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 172591406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).