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

C21H22N4OS — CID 16669837

IUPAC1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ncc(-c2ccncc2)c(C2CCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C21H22N4OS/c1-15-23-14-19(16-4-8-22-9-5-16)21(24-15)17-6-10-25(11-7-17)20(26)13-18-3-2-12-27-18/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3
InChIKeyQYPRLFPNIVOPGN-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.86
Rot. Bonds4

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

1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 16669837) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID16669837
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ncc(-c2ccncc2)c(C2CCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C21H22N4OS/c1-15-23-14-19(16-4-8-22-9-5-16)21(24-15)17-6-10-25(11-7-17)20(26)13-18-3-2-12-27-18/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3
InChIKeyQYPRLFPNIVOPGN-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

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Related Compounds

1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 16669953
2-(4-methoxyphenyl)-1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16669839
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 16669455
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 16669854
1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16669558
[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46954753
1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 72931119
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 46962196
1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 16670129
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46954737

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone (CID 16669837) is 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone is Cc1ncc(-c2ccncc2)c(C2CCN(C(=O)Cc3cccs3)CC2)n1.
What is the InChIKey of 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is QYPRLFPNIVOPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-15-23-14-19(16-4-8-22-9-5-16)21(24-15)17-6-10-25(11-7-17)20(26)13-18-3-2-12-27-18/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3.
What are the key properties of 1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[4-(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-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 16669837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).