3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C21H14F3N5OS — CID 45274954

IUPAC3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(Cc4cccnc4OCC(F)(F)F)sc3n2)c1
InChIInChI=1S/C21H14F3N5OS/c22-21(23,24)11-30-19-14(5-2-6-27-19)8-15-9-16-17(26)28-18(29-20(16)31-15)13-4-1-3-12(7-13)10-25/h1-7,9H,8,11H2,(H2,26,28,29)
InChIKeySWDONFZPGIONBM-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.74
Rot. Bonds5

About 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45274954) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45274954
Molecular FormulaC21H14F3N5OS
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC Name3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(Cc4cccnc4OCC(F)(F)F)sc3n2)c1
InChIInChI=1S/C21H14F3N5OS/c22-21(23,24)11-30-19-14(5-2-6-27-19)8-15-9-16-17(26)28-18(29-20(16)31-15)13-4-1-3-12(7-13)10-25/h1-7,9H,8,11H2,(H2,26,28,29)
InChIKeySWDONFZPGIONBM-UHFFFAOYSA-N
XLogP4.74
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45274954) is 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3cc(Cc4cccnc4OCC(F)(F)F)sc3n2)c1.
What is the InChIKey of 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is SWDONFZPGIONBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c22-21(23,24)11-30-19-14(5-2-6-27-19)8-15-9-16-17(26)28-18(29-20(16)31-15)13-4-1-3-12(7-13)10-25/h1-7,9H,8,11H2,(H2,26,28,29).
What are the key properties of 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 441.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45274954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).