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

C21H14F3N5O2S — CID 45274955

IUPAC3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(C(O)c4cccnc4OCC(F)(F)F)sc3n2)c1
InChIInChI=1S/C21H14F3N5O2S/c22-21(23,24)10-31-19-13(5-2-6-27-19)16(30)15-8-14-17(26)28-18(29-20(14)32-15)12-4-1-3-11(7-12)9-25/h1-8,16,30H,10H2,(H2,26,28,29)
InChIKeyVTWTYLMEHQBRRJ-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.23
Rot. Bonds5

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

3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45274955) has the molecular formula C21H14F3N5O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is 3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45274955
Molecular FormulaC21H14F3N5O2S
Molecular Weight457.44 g/mol
Exact Mass457.08
IUPAC Name3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(C(O)c4cccnc4OCC(F)(F)F)sc3n2)c1
InChIInChI=1S/C21H14F3N5O2S/c22-21(23,24)10-31-19-13(5-2-6-27-19)16(30)15-8-14-17(26)28-18(29-20(14)32-15)12-4-1-3-11(7-12)9-25/h1-8,16,30H,10H2,(H2,26,28,29)
InChIKeyVTWTYLMEHQBRRJ-UHFFFAOYSA-N
XLogP4.23
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45274955) is 3-[4-amino-6-[hydroxy-[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-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3cc(C(O)c4cccnc4OCC(F)(F)F)sc3n2)c1.
What is the InChIKey of 3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is VTWTYLMEHQBRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2S/c22-21(23,24)10-31-19-13(5-2-6-27-19)16(30)15-8-14-17(26)28-18(29-20(14)32-15)12-4-1-3-11(7-12)9-25/h1-8,16,30H,10H2,(H2,26,28,29).
What are the key properties of 3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 457.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[hydroxy-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45274955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).