1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C21H21FN4OS — CID 53140068

IUPAC1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C21H21FN4OS/c22-16-5-1-6-17(12-16)24-21-23-9-8-19(25-21)15-4-2-10-26(14-15)20(27)13-18-7-3-11-28-18/h1,3,5-9,11-12,15H,2,4,10,13-14H2,(H,23,24,25)
InChIKeyTZNYEGFMIYJVED-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.37
Rot. Bonds5

About 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 53140068) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID53140068
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C21H21FN4OS/c22-16-5-1-6-17(12-16)24-21-23-9-8-19(25-21)15-4-2-10-26(14-15)20(27)13-18-7-3-11-28-18/h1,3,5-9,11-12,15H,2,4,10,13-14H2,(H,23,24,25)
InChIKeyTZNYEGFMIYJVED-UHFFFAOYSA-N
XLogP4.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 53140070
1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95094487
[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 95094588
(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094595
1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95093556
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70718470
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 95094666
1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95809769
[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95094417

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 53140068) is 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is TZNYEGFMIYJVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-16-5-1-6-17(12-16)24-21-23-9-8-19(25-21)15-4-2-10-26(14-15)20(27)13-18-7-3-11-28-18/h1,3,5-9,11-12,15H,2,4,10,13-14H2,(H,23,24,25).
What are the key properties of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 396.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 53140068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).