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

C20H19FN4OS — CID 95094588

IUPAC[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@H](c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN4OS/c21-16-4-1-5-17(11-16)23-20-22-8-6-18(24-20)14-3-2-9-25(12-14)19(26)15-7-10-27-13-15/h1,4-8,10-11,13-14H,2-3,9,12H2,(H,22,23,24)/t14-/m0/s1
InChIKeyBYYARRISCHGZIY-AWEZNQCLSA-N
MW382.46 g/mol
LogP4.44
Rot. Bonds4

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

[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 95094588) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is [(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID95094588
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC[C@H](c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN4OS/c21-16-4-1-5-17(11-16)23-20-22-8-6-18(24-20)14-3-2-9-25(12-14)19(26)15-7-10-27-13-15/h1,4-8,10-11,13-14H,2-3,9,12H2,(H,22,23,24)/t14-/m0/s1
InChIKeyBYYARRISCHGZIY-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

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Related Compounds

(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094595
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 53140070
[3-(3-fluoroanilino)piperidin-1-yl]-thiophen-3-ylmethanone
CID 24791859
(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094419
[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95094417
(3-fluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137680
[2-(3-fluoroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264391
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53140033
[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 95094666
(2,6-difluorophenyl)-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093749

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 95094588) is [(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC[C@H](c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of [(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is BYYARRISCHGZIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-16-4-1-5-17(11-16)23-20-22-8-6-18(24-20)14-3-2-9-25(12-14)19(26)15-7-10-27-13-15/h1,4-8,10-11,13-14H,2-3,9,12H2,(H,22,23,24)/t14-/m0/s1.
What are the key properties of [(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-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-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 95094588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).