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

C23H29FN4O — CID 53140070

IUPAC2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C23H29FN4O/c24-19-9-4-10-20(15-19)26-23-25-12-11-21(27-23)18-8-5-13-28(16-18)22(29)14-17-6-2-1-3-7-17/h4,9-12,15,17-18H,1-3,5-8,13-14,16H2,(H,25,26,27)
InChIKeyZOKKTHLXDNUMRB-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.04
Rot. Bonds5

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

2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 53140070) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID53140070
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C23H29FN4O/c24-19-9-4-10-20(15-19)26-23-25-12-11-21(27-23)18-8-5-13-28(16-18)22(29)14-17-6-2-1-3-7-17/h4,9-12,15,17-18H,1-3,5-8,13-14,16H2,(H,25,26,27)
InChIKeyZOKKTHLXDNUMRB-UHFFFAOYSA-N
XLogP5.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
2-cyclopentyl-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 127252138
2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 125001841
(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094595
[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 95094588
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53140033
2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92568850
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020
[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95094417
2-amino-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842808
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95093752

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 53140070) is 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is ZOKKTHLXDNUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c24-19-9-4-10-20(15-19)26-23-25-12-11-21(27-23)18-8-5-13-28(16-18)22(29)14-17-6-2-1-3-7-17/h4,9-12,15,17-18H,1-3,5-8,13-14,16H2,(H,25,26,27).
What are the key properties of 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 396.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53140070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).