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

C26H25FN4OS — CID 59386957

IUPAC3-[5-[(4S)-2-amino-5-[3-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(CCCc2ccc(F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25FN4OS/c1-26(23-14-20(16-33-23)19-7-3-6-18(13-19)15-28)22(24(32)31(2)25(29)30-26)8-4-5-17-9-11-21(27)12-10-17/h3,6-7,9-14,16,22H,4-5,8H2,1-2H3,(H2,29,30)/t22?,26-/m0/s1
InChIKeyOGTBTLYVLXTWIU-XGCAABAXSA-N
MW460.58 g/mol
LogP5.07
Rot. Bonds6

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

3-[5-[(4S)-2-amino-5-[3-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59386957) 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-(4-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-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59386957
Molecular FormulaC26H25FN4OS
Molecular Weight460.58 g/mol
Exact Mass460.17
IUPAC Name3-[5-[(4S)-2-amino-5-[3-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(CCCc2ccc(F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25FN4OS/c1-26(23-14-20(16-33-23)19-7-3-6-18(13-19)15-28)22(24(32)31(2)25(29)30-26)8-4-5-17-9-11-21(27)12-10-17/h3,6-7,9-14,16,22H,4-5,8H2,1-2H3,(H2,29,30)/t22?,26-/m0/s1
InChIKeyOGTBTLYVLXTWIU-XGCAABAXSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-[3-(4-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-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59386957) is 3-[5-[(4S)-2-amino-5-[3-(4-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-(4-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-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(CCCc2ccc(F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-[3-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is OGTBTLYVLXTWIU-XGCAABAXSA-N. The full InChI is InChI=1S/C26H25FN4OS/c1-26(23-14-20(16-33-23)19-7-3-6-18(13-19)15-28)22(24(32)31(2)25(29)30-26)8-4-5-17-9-11-21(27)12-10-17/h3,6-7,9-14,16,22H,4-5,8H2,1-2H3,(H2,29,30)/t22?,26-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-[3-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-5-[3-(4-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-(4-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59386957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).