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

C22H23F3N6S — CID 155559584

IUPAC4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C22H23F3N6S/c23-22(24,25)13-18-12-19-20(28-15-29-21(19)32-18)31-10-8-30(9-11-31)7-1-6-27-17-4-2-16(14-26)3-5-17/h2-5,12,15,27H,1,6-11,13H2
InChIKeyQUARIWDXTJEQFZ-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.29
Rot. Bonds7

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

4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile (PubChem CID 155559584) has the molecular formula C22H23F3N6S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile
PubChem CID155559584
Molecular FormulaC22H23F3N6S
Molecular Weight460.53 g/mol
Exact Mass460.17
IUPAC Name4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C22H23F3N6S/c23-22(24,25)13-18-12-19-20(28-15-29-21(19)32-18)31-10-8-30(9-11-31)7-1-6-27-17-4-2-16(14-26)3-5-17/h2-5,12,15,27H,1,6-11,13H2
InChIKeyQUARIWDXTJEQFZ-UHFFFAOYSA-N
XLogP4.29
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
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]propylamino]benzonitrile?
The IUPAC name of 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile (CID 155559584) is 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]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]propylamino]benzonitrile?
The canonical SMILES for 4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile is N#Cc1ccc(NCCCN2CCN(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]propylamino]benzonitrile?
The InChIKey is QUARIWDXTJEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6S/c23-22(24,25)13-18-12-19-20(28-15-29-21(19)32-18)31-10-8-30(9-11-31)7-1-6-27-17-4-2-16(14-26)3-5-17/h2-5,12,15,27H,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]propylamino]benzonitrile?
4-[3-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propylamino]benzonitrile has a molecular weight of 460.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 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]propylamino]benzonitrile is sourced from PubChem (CID 155559584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).