5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine

C26H18ClFN4S — CID 137430380

IUPAC5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCc1ccc(F)cc1
InChIInChI=1S/C26H18ClFN4S/c27-21-14-19(13-18-7-4-12-30-22(18)21)24-23(17-5-2-1-3-6-17)31-25(29)26(32-24)33-15-16-8-10-20(28)11-9-16/h1-14H,15H2,(H2,29,31)
InChIKeyQDHJBJHFVYQTRT-UHFFFAOYSA-N
MW472.98 g/mol
LogP7.03
Rot. Bonds5

About 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine

5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine (PubChem CID 137430380) has the molecular formula C26H18ClFN4S and a molecular weight of 472.98 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine
PubChem CID137430380
Molecular FormulaC26H18ClFN4S
Molecular Weight472.98 g/mol
Exact Mass472.09
IUPAC Name5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCc1ccc(F)cc1
InChIInChI=1S/C26H18ClFN4S/c27-21-14-19(13-18-7-4-12-30-22(18)21)24-23(17-5-2-1-3-6-17)31-25(29)26(32-24)33-15-16-8-10-20(28)11-9-16/h1-14H,15H2,(H2,29,31)
InChIKeyQDHJBJHFVYQTRT-UHFFFAOYSA-N
XLogP7.03
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine (CID 137430380) is 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCc1ccc(F)cc1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The InChIKey is QDHJBJHFVYQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4S/c27-21-14-19(13-18-7-4-12-30-22(18)21)24-23(17-5-2-1-3-6-17)31-25(29)26(32-24)33-15-16-8-10-20(28)11-9-16/h1-14H,15H2,(H2,29,31).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine has a molecular weight of 472.98 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-phenylpyrazin-2-amine is sourced from PubChem (CID 137430380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).