3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C21H16N4S — CID 45275170

IUPAC3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCC(c1ccccc1)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C21H16N4S/c1-13(15-7-3-2-4-8-15)18-11-17-19(23)24-20(25-21(17)26-18)16-9-5-6-14(10-16)12-22/h2-11,13H,1H3,(H2,23,24,25)
InChIKeyDSUOREHBHQCFIO-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.96
Rot. Bonds3

About 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45275170) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45275170
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCC(c1ccccc1)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C21H16N4S/c1-13(15-7-3-2-4-8-15)18-11-17-19(23)24-20(25-21(17)26-18)16-9-5-6-14(10-16)12-22/h2-11,13H,1H3,(H2,23,24,25)
InChIKeyDSUOREHBHQCFIO-UHFFFAOYSA-N
XLogP4.96
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45275170) is 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile is CC(c1ccccc1)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1.
What is the InChIKey of 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is DSUOREHBHQCFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-13(15-7-3-2-4-8-15)18-11-17-19(23)24-20(25-21(17)26-18)16-9-5-6-14(10-16)12-22/h2-11,13H,1H3,(H2,23,24,25).
What are the key properties of 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 356.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45275170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).