[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone

C20H19FN4O2 — CID 53140064

IUPAC[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN4O2/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)
InChIKeyUWVGRRIVLJJPKB-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.97
Rot. Bonds4

About [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone

[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone (PubChem CID 53140064) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone
PubChem CID53140064
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN4O2/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)
InChIKeyUWVGRRIVLJJPKB-UHFFFAOYSA-N
XLogP3.97
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.97
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]-(furan-3-yl)methanone?
The IUPAC name of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone (CID 53140064) is [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone?
The InChIKey is UWVGRRIVLJJPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/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).
What are the key properties of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone?
[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(furan-3-yl)methanone has a molecular weight of 366.40 g/mol, XLogP of 3.97, 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]-(furan-3-yl)methanone is sourced from PubChem (CID 53140064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).