4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

C23H21F3N4O2S — CID 58117615

IUPAC4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESO=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C23H21F3N4O2S/c24-15-2-1-3-18(13-15)27-21-20-19(4-9-33(20)32)28-22(29-21)30-7-5-23(31,6-8-30)14-10-16(25)12-17(26)11-14/h1-3,10-13,31H,4-9H2,(H,27,28,29)
InChIKeyQSDKMTAYFZEINV-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.79
Rot. Bonds4

About 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 58117615) has the molecular formula C23H21F3N4O2S and a molecular weight of 474.51 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
PubChem CID58117615
Molecular FormulaC23H21F3N4O2S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESO=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C23H21F3N4O2S/c24-15-2-1-3-18(13-15)27-21-20-19(4-9-33(20)32)28-22(29-21)30-7-5-23(31,6-8-30)14-10-16(25)12-17(26)11-14/h1-3,10-13,31H,4-9H2,(H,27,28,29)
InChIKeyQSDKMTAYFZEINV-UHFFFAOYSA-N
XLogP3.79
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (CID 58117615) is 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is O=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is QSDKMTAYFZEINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S/c24-15-2-1-3-18(13-15)27-21-20-19(4-9-33(20)32)28-22(29-21)30-7-5-23(31,6-8-30)14-10-16(25)12-17(26)11-14/h1-3,10-13,31H,4-9H2,(H,27,28,29).
What are the key properties of 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 474.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 58117615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).