5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine

C25H24ClN5S — CID 137430414

IUPAC5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCN1CCCC1
InChIInChI=1S/C25H24ClN5S/c26-20-16-19(15-18-9-6-10-28-21(18)20)23-22(17-7-2-1-3-8-17)29-24(27)25(30-23)32-14-13-31-11-4-5-12-31/h1-3,6-10,15-16H,4-5,11-14H2,(H2,27,29)
InChIKeyVCBHGDLMUBCLQU-UHFFFAOYSA-N
MW462.02 g/mol
LogP5.78
Rot. Bonds6

About 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine

5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine (PubChem CID 137430414) has the molecular formula C25H24ClN5S and a molecular weight of 462.02 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine
PubChem CID137430414
Molecular FormulaC25H24ClN5S
Molecular Weight462.02 g/mol
Exact Mass461.14
IUPAC Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCN1CCCC1
InChIInChI=1S/C25H24ClN5S/c26-20-16-19(15-18-9-6-10-28-21(18)20)23-22(17-7-2-1-3-8-17)29-24(27)25(30-23)32-14-13-31-11-4-5-12-31/h1-3,6-10,15-16H,4-5,11-14H2,(H2,27,29)
InChIKeyVCBHGDLMUBCLQU-UHFFFAOYSA-N
XLogP5.78
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine (CID 137430414) is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCCN1CCCC1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine?
The InChIKey is VCBHGDLMUBCLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5S/c26-20-16-19(15-18-9-6-10-28-21(18)20)23-22(17-7-2-1-3-8-17)29-24(27)25(30-23)32-14-13-31-11-4-5-12-31/h1-3,6-10,15-16H,4-5,11-14H2,(H2,27,29).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine has a molecular weight of 462.02 g/mol, XLogP of 5.78, 6 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)-6-phenyl-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine is sourced from PubChem (CID 137430414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).