4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C20H22FN5O4 — CID 172591500

IUPAC4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCCOC4=O)n3)n2)CC1
InChIInChI=1S/C20H22FN5O4/c21-14-11-22-19(23-13-7-5-12(6-8-13)18(27)28)25-17(14)15-3-1-4-16(24-15)26-9-2-10-30-20(26)29/h1,3-4,11-13H,2,5-10H2,(H,27,28)(H,22,23,25)
InChIKeyGNXKDZBHJJGIGF-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.08
Rot. Bonds5

About 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 172591500) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID172591500
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCCOC4=O)n3)n2)CC1
InChIInChI=1S/C20H22FN5O4/c21-14-11-22-19(23-13-7-5-12(6-8-13)18(27)28)25-17(14)15-3-1-4-16(24-15)26-9-2-10-30-20(26)29/h1,3-4,11-13H,2,5-10H2,(H,27,28)(H,22,23,25)
InChIKeyGNXKDZBHJJGIGF-UHFFFAOYSA-N
XLogP3.08
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592733
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
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
4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172591860
N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590932
tert-butyl 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172591367
4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172592217
methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591406
3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 172590401
1-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172592765
N-[[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]-4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172591800
1-[4-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-one
CID 172590166

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 172591500) is 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc(F)c(-c3cccc(N4CCCOC4=O)n3)n2)CC1.
What is the InChIKey of 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GNXKDZBHJJGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c21-14-11-22-19(23-13-7-5-12(6-8-13)18(27)28)25-17(14)15-3-1-4-16(24-15)26-9-2-10-30-20(26)29/h1,3-4,11-13H,2,5-10H2,(H,27,28)(H,22,23,25).
What are the key properties of 4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[5-fluoro-4-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 415.43 g/mol, XLogP of 3.08, 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-[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172591500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).