5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine

C26H25ClN4S — CID 137430406

IUPAC5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCC1CCCC1
InChIInChI=1S/C26H25ClN4S/c27-21-16-20(15-19-11-6-13-29-22(19)21)24-23(18-9-2-1-3-10-18)30-25(28)26(31-24)32-14-12-17-7-4-5-8-17/h1-3,6,9-11,13,15-17H,4-5,7-8,12,14H2,(H2,28,30)
InChIKeyXBXZHSQTAKHFHV-UHFFFAOYSA-N
MW461.03 g/mol
LogP7.27
Rot. Bonds6

About 5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine

5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine (PubChem CID 137430406) has the molecular formula C26H25ClN4S and a molecular weight of 461.03 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine
PubChem CID137430406
Molecular FormulaC26H25ClN4S
Molecular Weight461.03 g/mol
Exact Mass460.15
IUPAC Name5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCC1CCCC1
InChIInChI=1S/C26H25ClN4S/c27-21-16-20(15-19-11-6-13-29-22(19)21)24-23(18-9-2-1-3-10-18)30-25(28)26(31-24)32-14-12-17-7-4-5-8-17/h1-3,6,9-11,13,15-17H,4-5,7-8,12,14H2,(H2,28,30)
InChIKeyXBXZHSQTAKHFHV-UHFFFAOYSA-N
XLogP7.27
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.03
LogP ≤ 57.27
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-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine (CID 137430406) is 5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCC1CCCC1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine?
The InChIKey is XBXZHSQTAKHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4S/c27-21-16-20(15-19-11-6-13-29-22(19)21)24-23(18-9-2-1-3-10-18)30-25(28)26(31-24)32-14-12-17-7-4-5-8-17/h1-3,6,9-11,13,15-17H,4-5,7-8,12,14H2,(H2,28,30).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-3-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine has a molecular weight of 461.03 g/mol, XLogP of 7.27, 6 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-(2-cyclopentylethylsulfanyl)-6-phenylpyrazin-2-amine is sourced from PubChem (CID 137430406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).