3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C26H25FN4OS — CID 59387109

IUPAC3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(CCCc2ccccc2F)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25FN4OS/c1-26(23-14-20(16-33-23)19-10-5-7-17(13-19)15-28)21(24(32)31(2)25(29)30-26)11-6-9-18-8-3-4-12-22(18)27/h3-5,7-8,10,12-14,16,21H,6,9,11H2,1-2H3,(H2,29,30)/t21?,26-/m0/s1
InChIKeyXEOWVZCLBQMULW-UQTORGHUSA-N
MW460.58 g/mol
LogP5.07
Rot. Bonds6

About 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387109) has the molecular formula C26H25FN4OS and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387109
Molecular FormulaC26H25FN4OS
Molecular Weight460.58 g/mol
Exact Mass460.17
IUPAC Name3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(CCCc2ccccc2F)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25FN4OS/c1-26(23-14-20(16-33-23)19-10-5-7-17(13-19)15-28)21(24(32)31(2)25(29)30-26)11-6-9-18-8-3-4-12-22(18)27/h3-5,7-8,10,12-14,16,21H,6,9,11H2,1-2H3,(H2,29,30)/t21?,26-/m0/s1
InChIKeyXEOWVZCLBQMULW-UQTORGHUSA-N
XLogP5.07
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387109) is 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(CCCc2ccccc2F)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is XEOWVZCLBQMULW-UQTORGHUSA-N. The full InChI is InChI=1S/C26H25FN4OS/c1-26(23-14-20(16-33-23)19-10-5-7-17(13-19)15-28)21(24(32)31(2)25(29)30-26)11-6-9-18-8-3-4-12-22(18)27/h3-5,7-8,10,12-14,16,21H,6,9,11H2,1-2H3,(H2,29,30)/t21?,26-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 460.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-[3-(2-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).