1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone

C21H22N4OS — CID 16669953

IUPAC1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ncc(-c2ccncc2)c(C2CCCN(C(=O)Cc3cccs3)C2)n1
InChIInChI=1S/C21H22N4OS/c1-15-23-13-19(16-6-8-22-9-7-16)21(24-15)17-4-2-10-25(14-17)20(26)12-18-5-3-11-27-18/h3,5-9,11,13,17H,2,4,10,12,14H2,1H3
InChIKeyNUKWOAVERSJPFM-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.86
Rot. Bonds4

About 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone

1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 16669953) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID16669953
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ncc(-c2ccncc2)c(C2CCCN(C(=O)Cc3cccs3)C2)n1
InChIInChI=1S/C21H22N4OS/c1-15-23-13-19(16-6-8-22-9-7-16)21(24-15)17-4-2-10-25(14-17)20(26)12-18-5-3-11-27-18/h3,5-9,11,13,17H,2,4,10,12,14H2,1H3
InChIKeyNUKWOAVERSJPFM-UHFFFAOYSA-N
XLogP3.86
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 16669837
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
[(3R)-3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 92565297
[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 171700015
2-methyl-5-pyridin-4-yl-4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine
CID 110213955
1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95093556
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122243623
1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110106276
2-(4-methoxyphenyl)-1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16669839
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70718470
1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95094487

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone (CID 16669953) is 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone is Cc1ncc(-c2ccncc2)c(C2CCCN(C(=O)Cc3cccs3)C2)n1.
What is the InChIKey of 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is NUKWOAVERSJPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-15-23-13-19(16-6-8-22-9-7-16)21(24-15)17-4-2-10-25(14-17)20(26)12-18-5-3-11-27-18/h3,5-9,11,13,17H,2,4,10,12,14H2,1H3.
What are the key properties of 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 378.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 16669953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).