2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine

C23H17F3N8OS — CID 53477202

IUPAC2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccncc23)n1
InChIInChI=1S/C23H17F3N8OS/c1-36-22-30-18(27)10-19(31-22)35-17-6-5-15(14-7-8-28-11-16(14)17)20-32-21(34-33-20)29-13-4-2-3-12(9-13)23(24,25)26/h2-11H,1H3,(H2,27,30,31)(H2,29,32,33,34)
InChIKeyGHZDSWSTJUXZDW-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.67
Rot. Bonds6

About 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine

2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine (PubChem CID 53477202) has the molecular formula C23H17F3N8OS and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine
PubChem CID53477202
Molecular FormulaC23H17F3N8OS
Molecular Weight510.51 g/mol
Exact Mass510.12
IUPAC Name2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccncc23)n1
InChIInChI=1S/C23H17F3N8OS/c1-36-22-30-18(27)10-19(31-22)35-17-6-5-15(14-7-8-28-11-16(14)17)20-32-21(34-33-20)29-13-4-2-3-12(9-13)23(24,25)26/h2-11H,1H3,(H2,27,30,31)(H2,29,32,33,34)
InChIKeyGHZDSWSTJUXZDW-UHFFFAOYSA-N
XLogP5.67
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine?
The IUPAC name of 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine (CID 53477202) is 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine?
The canonical SMILES for 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine is CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccncc23)n1.
What is the InChIKey of 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine?
The InChIKey is GHZDSWSTJUXZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N8OS/c1-36-22-30-18(27)10-19(31-22)35-17-6-5-15(14-7-8-28-11-16(14)17)20-32-21(34-33-20)29-13-4-2-3-12(9-13)23(24,25)26/h2-11H,1H3,(H2,27,30,31)(H2,29,32,33,34).
What are the key properties of 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine?
2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine has a molecular weight of 510.51 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidin-4-amine is sourced from PubChem (CID 53477202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).