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

C20H19FN4OS — CID 53140091

IUPAC[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN4OS/c21-15-5-1-6-16(12-15)23-20-22-9-8-17(24-20)14-4-2-10-25(13-14)19(26)18-7-3-11-27-18/h1,3,5-9,11-12,14H,2,4,10,13H2,(H,22,23,24)
InChIKeyFVWFUXSKQIKYQU-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.44
Rot. Bonds4

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

[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 53140091) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID53140091
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN4OS/c21-15-5-1-6-16(12-15)23-20-22-9-8-17(24-20)14-4-2-10-25(13-14)19(26)18-7-3-11-27-18/h1,3,5-9,11-12,14H,2,4,10,13H2,(H,22,23,24)
InChIKeyFVWFUXSKQIKYQU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 53140091) is [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is FVWFUXSKQIKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-15-5-1-6-16(12-15)23-20-22-9-8-17(24-20)14-4-2-10-25(13-14)19(26)18-7-3-11-27-18/h1,3,5-9,11-12,14H,2,4,10,13H2,(H,22,23,24).
What are the key properties of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
[3-[2-(3-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 [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53140091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).