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

C21H15F3N4OS — CID 164628081

IUPAC2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)14-2-1-3-16(11-14)27-18(29)10-13-4-6-15(7-5-13)28-20-19-17(8-9-30-19)25-12-26-20/h1-9,11-12H,10H2,(H,27,29)(H,25,26,28)
InChIKeyWLBYQFQSNKYYOI-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.63
Rot. Bonds5

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

2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 164628081) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID164628081
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)14-2-1-3-16(11-14)27-18(29)10-13-4-6-15(7-5-13)28-20-19-17(8-9-30-19)25-12-26-20/h1-9,11-12H,10H2,(H,27,29)(H,25,26,28)
InChIKeyWLBYQFQSNKYYOI-UHFFFAOYSA-N
XLogP5.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 164628081) is 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(Nc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WLBYQFQSNKYYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c22-21(23,24)14-2-1-3-16(11-14)27-18(29)10-13-4-6-15(7-5-13)28-20-19-17(8-9-30-19)25-12-26-20/h1-9,11-12H,10H2,(H,27,29)(H,25,26,28).
What are the key properties of 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 428.44 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 164628081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).