4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C21H20FN5O3 — CID 172591860

IUPAC4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(F)c(-c3ccnc(-n4ccccc4=O)c3)n2)CC1
InChIInChI=1S/C21H20FN5O3/c22-16-12-24-21(25-15-6-4-13(5-7-15)20(29)30)26-19(16)14-8-9-23-17(11-14)27-10-2-1-3-18(27)28/h1-3,8-13,15H,4-7H2,(H,29,30)(H,24,25,26)
InChIKeyUCEHFJSPWGRKQT-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.88
Rot. Bonds5

About 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 172591860) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID172591860
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(F)c(-c3ccnc(-n4ccccc4=O)c3)n2)CC1
InChIInChI=1S/C21H20FN5O3/c22-16-12-24-21(25-15-6-4-13(5-7-15)20(29)30)26-19(16)14-8-9-23-17(11-14)27-10-2-1-3-18(27)28/h1-3,8-13,15H,4-7H2,(H,29,30)(H,24,25,26)
InChIKeyUCEHFJSPWGRKQT-UHFFFAOYSA-N
XLogP2.88
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid 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
4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592733
1-[4-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-one
CID 172590166
4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172591500
4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 172590735
tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate
CID 172590921
1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one
CID 172591905
cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172592556
tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172592087
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
4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172591608

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 172591860) is 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc(F)c(-c3ccnc(-n4ccccc4=O)c3)n2)CC1.
What is the InChIKey of 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UCEHFJSPWGRKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-16-12-24-21(25-15-6-4-13(5-7-15)20(29)30)26-19(16)14-8-9-23-17(11-14)27-10-2-1-3-18(27)28/h1-3,8-13,15H,4-7H2,(H,29,30)(H,24,25,26).
What are the key properties of 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172591860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).