5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine

C25H24ClN5S — CID 137431309

IUPAC5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine
SMILESCN1CCC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1
InChIInChI=1S/C25H24ClN5S/c1-31-12-9-19(10-13-31)32-25-24(27)29-22(16-6-3-2-4-7-16)23(30-25)18-14-17-8-5-11-28-21(17)20(26)15-18/h2-8,11,14-15,19H,9-10,12-13H2,1H3,(H2,27,29)
InChIKeyPJOXBDZDJILQGT-UHFFFAOYSA-N
MW462.02 g/mol
LogP5.78
Rot. Bonds4

About 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine

5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine (PubChem CID 137431309) has the molecular formula C25H24ClN5S and a molecular weight of 462.02 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine
PubChem CID137431309
Molecular FormulaC25H24ClN5S
Molecular Weight462.02 g/mol
Exact Mass461.14
IUPAC Name5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine
SMILESCN1CCC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1
InChIInChI=1S/C25H24ClN5S/c1-31-12-9-19(10-13-31)32-25-24(27)29-22(16-6-3-2-4-7-16)23(30-25)18-14-17-8-5-11-28-21(17)20(26)15-18/h2-8,11,14-15,19H,9-10,12-13H2,1H3,(H2,27,29)
InChIKeyPJOXBDZDJILQGT-UHFFFAOYSA-N
XLogP5.78
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine (CID 137431309) is 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine is CN1CCC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine?
The InChIKey is PJOXBDZDJILQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5S/c1-31-12-9-19(10-13-31)32-25-24(27)29-22(16-6-3-2-4-7-16)23(30-25)18-14-17-8-5-11-28-21(17)20(26)15-18/h2-8,11,14-15,19H,9-10,12-13H2,1H3,(H2,27,29).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine has a molecular weight of 462.02 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)sulfanyl-6-phenylpyrazin-2-amine is sourced from PubChem (CID 137431309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).