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

C20H19FN4OS — CID 95094666

IUPAC[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@H](c2ccnc(Nc3ccccc3F)n2)C1
InChIInChI=1S/C20H19FN4OS/c21-15-6-1-2-7-17(15)24-20-22-10-9-16(23-20)14-5-3-11-25(13-14)19(26)18-8-4-12-27-18/h1-2,4,6-10,12,14H,3,5,11,13H2,(H,22,23,24)/t14-/m0/s1
InChIKeyXEYUBWKFUJUODV-AWEZNQCLSA-N
MW382.46 g/mol
LogP4.44
Rot. Bonds4

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

[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 95094666) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID95094666
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@H](c2ccnc(Nc3ccccc3F)n2)C1
InChIInChI=1S/C20H19FN4OS/c21-15-6-1-2-7-17(15)24-20-22-10-9-16(23-20)14-5-3-11-25(13-14)19(26)18-8-4-12-27-18/h1-2,4,6-10,12,14H,3,5,11,13H2,(H,22,23,24)/t14-/m0/s1
InChIKeyXEYUBWKFUJUODV-AWEZNQCLSA-N
XLogP4.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

(2S)-1-[(3R)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 95094633
1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95094487
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
[(3R)-3-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 740549
4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094500
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
(4-chlorophenyl)-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267189
[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 95094588
phenyl-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252097
[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95094417
[(3S)-3-(methylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 94475795
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 95094666) is [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC[C@H](c2ccnc(Nc3ccccc3F)n2)C1.
What is the InChIKey of [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is XEYUBWKFUJUODV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-15-6-1-2-7-17(15)24-20-22-10-9-16(23-20)14-5-3-11-25(13-14)19(26)18-8-4-12-27-18/h1-2,4,6-10,12,14H,3,5,11,13H2,(H,22,23,24)/t14-/m0/s1.
What are the key properties of [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 382.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 95094666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).