4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one

C21H21FN6O2S — CID 46892072

IUPAC4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)cc[nH]1
InChIInChI=1S/C21H21FN6O2S/c22-14-2-1-3-15(12-14)24-20-19-17(5-11-31(19)30)25-21(26-20)28-9-7-27(8-10-28)16-4-6-23-18(29)13-16/h1-4,6,12-13H,5,7-11H2,(H,23,29)(H,24,25,26)
InChIKeyGBZDOABSZOQBAQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.04
Rot. Bonds4

About 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one

4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one (PubChem CID 46892072) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one
PubChem CID46892072
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)cc[nH]1
InChIInChI=1S/C21H21FN6O2S/c22-14-2-1-3-15(12-14)24-20-19-17(5-11-31(19)30)25-21(26-20)28-9-7-27(8-10-28)16-4-6-23-18(29)13-16/h1-4,6,12-13H,5,7-11H2,(H,23,29)(H,24,25,26)
InChIKeyGBZDOABSZOQBAQ-UHFFFAOYSA-N
XLogP2.04
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one (CID 46892072) is 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one is O=c1cc(N2CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)cc[nH]1.
What is the InChIKey of 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one?
The InChIKey is GBZDOABSZOQBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c22-14-2-1-3-15(12-14)24-20-19-17(5-11-31(19)30)25-21(26-20)28-9-7-27(8-10-28)16-4-6-23-18(29)13-16/h1-4,6,12-13H,5,7-11H2,(H,23,29)(H,24,25,26).
What are the key properties of 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one?
4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one has a molecular weight of 440.50 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 46892072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).