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

C19H16F3N7OS2 — CID 4573529

IUPAC2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1nc(N)nc(N2CCOCC2)n1
InChIInChI=1S/C19H16F3N7OS2/c20-19(21,22)12-8-13(14-2-1-7-31-14)25-16(11(12)9-23)32-10-15-26-17(24)28-18(27-15)29-3-5-30-6-4-29/h1-2,7-8H,3-6,10H2,(H2,24,26,27,28)
InChIKeyGUQFEUMVDXFPQW-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.60
Rot. Bonds5

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

2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4573529) has the molecular formula C19H16F3N7OS2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4573529
Molecular FormulaC19H16F3N7OS2
Molecular Weight479.51 g/mol
Exact Mass479.08
IUPAC Name2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1nc(N)nc(N2CCOCC2)n1
InChIInChI=1S/C19H16F3N7OS2/c20-19(21,22)12-8-13(14-2-1-7-31-14)25-16(11(12)9-23)32-10-15-26-17(24)28-18(27-15)29-3-5-30-6-4-29/h1-2,7-8H,3-6,10H2,(H2,24,26,27,28)
InChIKeyGUQFEUMVDXFPQW-UHFFFAOYSA-N
XLogP3.60
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4573529) is 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-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-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)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-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GUQFEUMVDXFPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7OS2/c20-19(21,22)12-8-13(14-2-1-7-31-14)25-16(11(12)9-23)32-10-15-26-17(24)28-18(27-15)29-3-5-30-6-4-29/h1-2,7-8H,3-6,10H2,(H2,24,26,27,28).
What are the key properties of 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 479.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4573529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).