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

C23H23FN4O2S — CID 25270586

IUPAC3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol
SMILESO=S1CCc2nc(N3CCC(c4cccc(O)c4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C23H23FN4O2S/c24-17-4-2-5-18(14-17)25-22-21-20(9-12-31(21)30)26-23(27-22)28-10-7-15(8-11-28)16-3-1-6-19(29)13-16/h1-6,13-15,29H,7-12H2,(H,25,26,27)
InChIKeyMHHSKWOUGZXODI-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.11
Rot. Bonds4

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

3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol (PubChem CID 25270586) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol
PubChem CID25270586
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol
SMILESO=S1CCc2nc(N3CCC(c4cccc(O)c4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C23H23FN4O2S/c24-17-4-2-5-18(14-17)25-22-21-20(9-12-31(21)30)26-23(27-22)28-10-7-15(8-11-28)16-3-1-6-19(29)13-16/h1-6,13-15,29H,7-12H2,(H,25,26,27)
InChIKeyMHHSKWOUGZXODI-UHFFFAOYSA-N
XLogP4.11
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol?
The IUPAC name of 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol (CID 25270586) is 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol is O=S1CCc2nc(N3CCC(c4cccc(O)c4)CC3)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol?
The InChIKey is MHHSKWOUGZXODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c24-17-4-2-5-18(14-17)25-22-21-20(9-12-31(21)30)26-23(27-22)28-10-7-15(8-11-28)16-3-1-6-19(29)13-16/h1-6,13-15,29H,7-12H2,(H,25,26,27).
What are the key properties of 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol?
3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol has a molecular weight of 438.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol is sourced from PubChem (CID 25270586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).