3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one

C24H26FN5O — CID 92610491

IUPAC3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCNc1cc(C2CCN(C(=O)CCc3cccc(F)c3)CC2)nc(-c2ccncc2)n1
InChIInChI=1S/C24H26FN5O/c1-26-22-16-21(28-24(29-22)19-7-11-27-12-8-19)18-9-13-30(14-10-18)23(31)6-5-17-3-2-4-20(25)15-17/h2-4,7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1H3,(H,26,28,29)
InChIKeyJDCLQKLCGWIVGP-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.06
Rot. Bonds6

About 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 92610491) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID92610491
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCNc1cc(C2CCN(C(=O)CCc3cccc(F)c3)CC2)nc(-c2ccncc2)n1
InChIInChI=1S/C24H26FN5O/c1-26-22-16-21(28-24(29-22)19-7-11-27-12-8-19)18-9-13-30(14-10-18)23(31)6-5-17-3-2-4-20(25)15-17/h2-4,7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1H3,(H,26,28,29)
InChIKeyJDCLQKLCGWIVGP-UHFFFAOYSA-N
XLogP4.06
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-1-[(3R)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92610466
(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 92619325
N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 92624445
4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 110250901
N-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 110726946
2-(3-fluorophenyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 118775431
1-[(3S)-3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone
CID 92610461
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
1-[4-[6-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
CID 95820069
[3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110239936
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45196713

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 92610491) is 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one is CNc1cc(C2CCN(C(=O)CCc3cccc(F)c3)CC2)nc(-c2ccncc2)n1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is JDCLQKLCGWIVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-26-22-16-21(28-24(29-22)19-7-11-27-12-8-19)18-9-13-30(14-10-18)23(31)6-5-17-3-2-4-20(25)15-17/h2-4,7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1H3,(H,26,28,29).
What are the key properties of 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 419.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92610491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).