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

C25H23ClN4S — CID 137431315

IUPAC5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SC1CCCCC1
InChIInChI=1S/C25H23ClN4S/c26-20-15-18(14-17-10-7-13-28-21(17)20)23-22(16-8-3-1-4-9-16)29-24(27)25(30-23)31-19-11-5-2-6-12-19/h1,3-4,7-10,13-15,19H,2,5-6,11-12H2,(H2,27,29)
InChIKeyQYEOITFPBNGPLZ-UHFFFAOYSA-N
MW447.01 g/mol
LogP7.02
Rot. Bonds4

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

5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine (PubChem CID 137431315) has the molecular formula C25H23ClN4S and a molecular weight of 447.01 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine
PubChem CID137431315
Molecular FormulaC25H23ClN4S
Molecular Weight447.01 g/mol
Exact Mass446.13
IUPAC Name5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SC1CCCCC1
InChIInChI=1S/C25H23ClN4S/c26-20-15-18(14-17-10-7-13-28-21(17)20)23-22(16-8-3-1-4-9-16)29-24(27)25(30-23)31-19-11-5-2-6-12-19/h1,3-4,7-10,13-15,19H,2,5-6,11-12H2,(H2,27,29)
InChIKeyQYEOITFPBNGPLZ-UHFFFAOYSA-N
XLogP7.02
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.01
LogP ≤ 57.02
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-cyclohexylsulfanyl-6-phenylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine (CID 137431315) is 5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SC1CCCCC1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine?
The InChIKey is QYEOITFPBNGPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4S/c26-20-15-18(14-17-10-7-13-28-21(17)20)23-22(16-8-3-1-4-9-16)29-24(27)25(30-23)31-19-11-5-2-6-12-19/h1,3-4,7-10,13-15,19H,2,5-6,11-12H2,(H2,27,29).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-3-cyclohexylsulfanyl-6-phenylpyrazin-2-amine has a molecular weight of 447.01 g/mol, XLogP of 7.02, 4 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-cyclohexylsulfanyl-6-phenylpyrazin-2-amine is sourced from PubChem (CID 137431315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).