4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol

C22H19FN4OS — CID 29196418

IUPAC4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C22H19FN4OS/c23-16-3-1-15(2-4-16)19-13-29-22-20(19)21(24-14-25-22)27-11-9-26(10-12-27)17-5-7-18(28)8-6-17/h1-8,13-14,28H,9-12H2
InChIKeyRDZWWNMRSPJVNF-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.53
Rot. Bonds3

About 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol

4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol (PubChem CID 29196418) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
PubChem CID29196418
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C22H19FN4OS/c23-16-3-1-15(2-4-16)19-13-29-22-20(19)21(24-14-25-22)27-11-9-26(10-12-27)17-5-7-18(28)8-6-17/h1-8,13-14,28H,9-12H2
InChIKeyRDZWWNMRSPJVNF-UHFFFAOYSA-N
XLogP4.53
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol (CID 29196418) is 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1.
What is the InChIKey of 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol?
The InChIKey is RDZWWNMRSPJVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-16-3-1-15(2-4-16)19-13-29-22-20(19)21(24-14-25-22)27-11-9-26(10-12-27)17-5-7-18(28)8-6-17/h1-8,13-14,28H,9-12H2.
What are the key properties of 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol?
4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol has a molecular weight of 406.49 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 29196418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).