1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C25H28FN5O2 — CID 92607196

IUPAC1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1F
InChIInChI=1S/C25H28FN5O2/c1-30(2)25-28-16-19(18-9-11-27-12-10-18)24(29-25)21-6-4-5-13-31(21)23(32)15-17-7-8-22(33-3)20(26)14-17/h7-12,14,16,21H,4-6,13,15H2,1-3H3/t21-/m0/s1
InChIKeyGVHCKIXVWLGRDF-NRFANRHFSA-N
MW449.53 g/mol
LogP4.05
Rot. Bonds6

About 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 92607196) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID92607196
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1F
InChIInChI=1S/C25H28FN5O2/c1-30(2)25-28-16-19(18-9-11-27-12-10-18)24(29-25)21-6-4-5-13-31(21)23(32)15-17-7-8-22(33-3)20(26)14-17/h7-12,14,16,21H,4-6,13,15H2,1-3H3/t21-/m0/s1
InChIKeyGVHCKIXVWLGRDF-NRFANRHFSA-N
XLogP4.05
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92565278
1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92607197
1-[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110218261
2-(3-chlorophenyl)-1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95802254
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 110218163
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
CID 92593179
1-[3-[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 110218350
[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110218333
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854
1-[2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110266370

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 92607196) is 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1F.
What is the InChIKey of 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is GVHCKIXVWLGRDF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-30(2)25-28-16-19(18-9-11-27-12-10-18)24(29-25)21-6-4-5-13-31(21)23(32)15-17-7-8-22(33-3)20(26)14-17/h7-12,14,16,21H,4-6,13,15H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 449.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 92607196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).