1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone

C23H24FN5O — CID 167370314

IUPAC1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)C1C
InChIInChI=1S/C23H24FN5O/c1-15-20(9-5-11-29(15)16(2)30)23-27-21(17-6-4-10-25-14-17)13-22(28-23)26-19-8-3-7-18(24)12-19/h3-4,6-8,10,12-15,20H,5,9,11H2,1-2H3,(H,26,27,28)
InChIKeyOXXIRYQQYWKTQP-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.54
Rot. Bonds4

About 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone

1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (PubChem CID 167370314) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
PubChem CID167370314
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)C1C
InChIInChI=1S/C23H24FN5O/c1-15-20(9-5-11-29(15)16(2)30)23-27-21(17-6-4-10-25-14-17)13-22(28-23)26-19-8-3-7-18(24)12-19/h3-4,6-8,10,12-15,20H,5,9,11H2,1-2H3,(H,26,27,28)
InChIKeyOXXIRYQQYWKTQP-UHFFFAOYSA-N
XLogP4.54
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-phenylpiperidin-1-yl]ethanone
CID 167370499
cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92568798
1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 92610994
[4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110240052
cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92568808
1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92585248
1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551731
1-[2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110240182
N-(3-fluorophenyl)-2-[(2R)-1-(oxan-4-yl)piperidin-2-yl]-6-pyridin-3-ylpyrimidin-4-amine
CID 92568767
[2-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-cyclobutylmethanone
CID 110240191
1-[(2R)-2-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 92553004
[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110240239

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (CID 167370314) is 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone is CC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)C1C.
What is the InChIKey of 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The InChIKey is OXXIRYQQYWKTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-15-20(9-5-11-29(15)16(2)30)23-27-21(17-6-4-10-25-14-17)13-22(28-23)26-19-8-3-7-18(24)12-19/h3-4,6-8,10,12-15,20H,5,9,11H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone has a molecular weight of 405.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 167370314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).