2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H18F3N7OS — CID 1045636

IUPAC2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1
InChIInChI=1S/C21H18F3N7OS/c22-21(23,24)15-10-16(13-4-2-1-3-5-13)27-18(14(15)11-25)33-12-17-28-19(26)30-20(29-17)31-6-8-32-9-7-31/h1-5,10H,6-9,12H2,(H2,26,28,29,30)
InChIKeyVIHTXBKUDUEVTB-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.54
Rot. Bonds5

About 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1045636) has the molecular formula C21H18F3N7OS and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1045636
Molecular FormulaC21H18F3N7OS
Molecular Weight473.48 g/mol
Exact Mass473.12
IUPAC Name2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1
InChIInChI=1S/C21H18F3N7OS/c22-21(23,24)15-10-16(13-4-2-1-3-5-13)27-18(14(15)11-25)33-12-17-28-19(26)30-20(29-17)31-6-8-32-9-7-31/h1-5,10H,6-9,12H2,(H2,26,28,29,30)
InChIKeyVIHTXBKUDUEVTB-UHFFFAOYSA-N
XLogP3.54
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-Morpholin-4-yl-ethylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile
CID 1086366
4-Methylsulfanyl-2-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 2819249
2-({[4-Amino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]methyl}sulfanyl)-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4573529
2-[4-Amino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine
CID 1204985
2-Benzylsulfanyl-4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 172991908
4-(4-Fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 172991924
4-(4-Fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 175663519
2-(2-Morpholin-4-ylprop-2-enylsulfanyl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 89409047
2-Amino-6-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarbonitrile
CID 89834985
5-[2-Morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 132037190
5-[6-[2-(3-Fluorophenyl)sulfanylpropan-2-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 132037542
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide;1-ethoxypropane;2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-phenyl-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 144269444

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1045636) is 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VIHTXBKUDUEVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7OS/c22-21(23,24)15-10-16(13-4-2-1-3-5-13)27-18(14(15)11-25)33-12-17-28-19(26)30-20(29-17)31-6-8-32-9-7-31/h1-5,10H,6-9,12H2,(H2,26,28,29,30).
What are the key properties of 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 473.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1045636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).