4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile

C18H16FN5S — CID 78847139

IUPAC4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(c3ncnc4sccc34)CC2)c1
InChIInChI=1S/C18H16FN5S/c19-16-2-1-13(10-20)9-14(16)11-23-4-6-24(7-5-23)17-15-3-8-25-18(15)22-12-21-17/h1-3,8-9,12H,4-7,11H2
InChIKeyRWJQUMVNIJUVRS-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.02
Rot. Bonds3

About 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile

4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 78847139) has the molecular formula C18H16FN5S and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
PubChem CID78847139
Molecular FormulaC18H16FN5S
Molecular Weight353.43 g/mol
Exact Mass353.11
IUPAC Name4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(c3ncnc4sccc34)CC2)c1
InChIInChI=1S/C18H16FN5S/c19-16-2-1-13(10-20)9-14(16)11-23-4-6-24(7-5-23)17-15-3-8-25-18(15)22-12-21-17/h1-3,8-9,12H,4-7,11H2
InChIKeyRWJQUMVNIJUVRS-UHFFFAOYSA-N
XLogP3.02
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile (CID 78847139) is 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile is N#Cc1ccc(F)c(CN2CCN(c3ncnc4sccc34)CC2)c1.
What is the InChIKey of 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is RWJQUMVNIJUVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5S/c19-16-2-1-13(10-20)9-14(16)11-23-4-6-24(7-5-23)17-15-3-8-25-18(15)22-12-21-17/h1-3,8-9,12H,4-7,11H2.
What are the key properties of 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile?
4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 78847139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).