3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile

C26H28FN5O2S — CID 166091087

IUPAC3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile
SMILESCSNc1nccc(COc2ccc(C(C)(C)c3cc(F)c(N4CCOCC4)c(C#N)c3)cc2)n1
InChIInChI=1S/C26H28FN5O2S/c1-26(2,20-14-18(16-28)24(23(27)15-20)32-10-12-33-13-11-32)19-4-6-22(7-5-19)34-17-21-8-9-29-25(30-21)31-35-3/h4-9,14-15H,10-13,17H2,1-3H3,(H,29,30,31)
InChIKeyCOPDBDYUFNTSOL-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.92
Rot. Bonds8

About 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile

3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile (PubChem CID 166091087) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile
PubChem CID166091087
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile
SMILESCSNc1nccc(COc2ccc(C(C)(C)c3cc(F)c(N4CCOCC4)c(C#N)c3)cc2)n1
InChIInChI=1S/C26H28FN5O2S/c1-26(2,20-14-18(16-28)24(23(27)15-20)32-10-12-33-13-11-32)19-4-6-22(7-5-19)34-17-21-8-9-29-25(30-21)31-35-3/h4-9,14-15H,10-13,17H2,1-3H3,(H,29,30,31)
InChIKeyCOPDBDYUFNTSOL-UHFFFAOYSA-N
XLogP4.92
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile?
The IUPAC name of 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile (CID 166091087) is 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile?
The canonical SMILES for 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile is CSNc1nccc(COc2ccc(C(C)(C)c3cc(F)c(N4CCOCC4)c(C#N)c3)cc2)n1.
What is the InChIKey of 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile?
The InChIKey is COPDBDYUFNTSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-26(2,20-14-18(16-28)24(23(27)15-20)32-10-12-33-13-11-32)19-4-6-22(7-5-19)34-17-21-8-9-29-25(30-21)31-35-3/h4-9,14-15H,10-13,17H2,1-3H3,(H,29,30,31).
What are the key properties of 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile?
3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile has a molecular weight of 493.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 166091087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).