cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

C22H27FN4O — CID 53140033

IUPACcyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H27FN4O/c23-18-8-10-19(11-9-18)25-22-24-13-12-20(26-22)17-7-4-14-27(15-17)21(28)16-5-2-1-3-6-16/h8-13,16-17H,1-7,14-15H2,(H,24,25,26)
InChIKeyHGPXHSJVSBKQJL-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.65
Rot. Bonds4

About cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone

cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 53140033) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID53140033
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Namecyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H27FN4O/c23-18-8-10-19(11-9-18)25-22-24-13-12-20(26-22)17-7-4-14-27(15-17)21(28)16-5-2-1-3-6-16/h8-13,16-17H,1-7,14-15H2,(H,24,25,26)
InChIKeyHGPXHSJVSBKQJL-UHFFFAOYSA-N
XLogP4.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137660
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
cyclohexyl-[3-[2-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 155985160
cyclobutyl-[(3R)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093689
cyclopentyl-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 118740278
cyclohexyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 155902293
[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95094465
[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 53139999
2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 53140070
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020
[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940557

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 53140033) is cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is O=C(C1CCCCC1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is HGPXHSJVSBKQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c23-18-8-10-19(11-9-18)25-22-24-13-12-20(26-22)17-7-4-14-27(15-17)21(28)16-5-2-1-3-6-16/h8-13,16-17H,1-7,14-15H2,(H,24,25,26).
What are the key properties of cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone?
cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 382.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53140033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).