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

C24H21ClN4S — CID 137430410

IUPAC5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCC1CCC1
InChIInChI=1S/C24H21ClN4S/c25-19-13-18(12-17-10-5-11-27-20(17)19)22-21(16-8-2-1-3-9-16)28-23(26)24(29-22)30-14-15-6-4-7-15/h1-3,5,8-13,15H,4,6-7,14H2,(H2,26,28)
InChIKeyBJXPBDYCAXTPCA-UHFFFAOYSA-N
MW432.98 g/mol
LogP6.49
Rot. Bonds5

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

5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine (PubChem CID 137430410) has the molecular formula C24H21ClN4S and a molecular weight of 432.98 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine
PubChem CID137430410
Molecular FormulaC24H21ClN4S
Molecular Weight432.98 g/mol
Exact Mass432.12
IUPAC Name5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCC1CCC1
InChIInChI=1S/C24H21ClN4S/c25-19-13-18(12-17-10-5-11-27-20(17)19)22-21(16-8-2-1-3-9-16)28-23(26)24(29-22)30-14-15-6-4-7-15/h1-3,5,8-13,15H,4,6-7,14H2,(H2,26,28)
InChIKeyBJXPBDYCAXTPCA-UHFFFAOYSA-N
XLogP6.49
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.98
LogP ≤ 56.49
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-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine (CID 137430410) is 5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCC1CCC1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine?
The InChIKey is BJXPBDYCAXTPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4S/c25-19-13-18(12-17-10-5-11-27-20(17)19)22-21(16-8-2-1-3-9-16)28-23(26)24(29-22)30-14-15-6-4-7-15/h1-3,5,8-13,15H,4,6-7,14H2,(H2,26,28).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-3-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine has a molecular weight of 432.98 g/mol, XLogP of 6.49, 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-(cyclobutylmethylsulfanyl)-6-phenylpyrazin-2-amine is sourced from PubChem (CID 137430410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).