4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H17F3N4OS — CID 25138098

IUPAC4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CCNc2ncnc3ccsc23)cc1
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)16-2-1-3-17(12-16)29-21(30)15-6-4-14(5-7-15)8-10-26-20-19-18(9-11-31-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,29,30)(H,26,27,28)
InChIKeyJMCRLXRZTYCGFU-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.62
Rot. Bonds6

About 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 25138098) has the molecular formula C22H17F3N4OS and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID25138098
Molecular FormulaC22H17F3N4OS
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CCNc2ncnc3ccsc23)cc1
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)16-2-1-3-17(12-16)29-21(30)15-6-4-14(5-7-15)8-10-26-20-19-18(9-11-31-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,29,30)(H,26,27,28)
InChIKeyJMCRLXRZTYCGFU-UHFFFAOYSA-N
XLogP5.62
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 25138098) is 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CCNc2ncnc3ccsc23)cc1.
What is the InChIKey of 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JMCRLXRZTYCGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS/c23-22(24,25)16-2-1-3-17(12-16)29-21(30)15-6-4-14(5-7-15)8-10-26-20-19-18(9-11-31-19)27-13-28-20/h1-7,9,11-13H,8,10H2,(H,29,30)(H,26,27,28).
What are the key properties of 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 442.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25138098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).