4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile

C22H22F3N5OS — CID 155523557

IUPAC4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C22H22F3N5OS/c23-22(24,25)13-18-12-19-20(27-15-28-21(19)32-18)30-9-7-29(8-10-30)6-1-11-31-17-4-2-16(14-26)3-5-17/h2-5,12,15H,1,6-11,13H2
InChIKeyGFXGFUJVRDJZFM-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.26
Rot. Bonds7

About 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile

4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile (PubChem CID 155523557) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
PubChem CID155523557
Molecular FormulaC22H22F3N5OS
Molecular Weight461.51 g/mol
Exact Mass461.15
IUPAC Name4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C22H22F3N5OS/c23-22(24,25)13-18-12-19-20(27-15-28-21(19)32-18)30-9-7-29(8-10-30)6-1-11-31-17-4-2-16(14-26)3-5-17/h2-5,12,15H,1,6-11,13H2
InChIKeyGFXGFUJVRDJZFM-UHFFFAOYSA-N
XLogP4.26
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile (CID 155523557) is 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is GFXGFUJVRDJZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c23-22(24,25)13-18-12-19-20(27-15-28-21(19)32-18)30-9-7-29(8-10-30)6-1-11-31-17-4-2-16(14-26)3-5-17/h2-5,12,15H,1,6-11,13H2.
What are the key properties of 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile?
4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 461.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 155523557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).