5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine

C25H25ClN6S — CID 137430412

IUPAC5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine
SMILESCN1CCN(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1
InChIInChI=1S/C25H25ClN6S/c1-31-10-12-32(13-11-31)16-33-25-24(27)29-22(17-6-3-2-4-7-17)23(30-25)19-14-18-8-5-9-28-21(18)20(26)15-19/h2-9,14-15H,10-13,16H2,1H3,(H2,27,29)
InChIKeyASUFOXILXLOYGX-UHFFFAOYSA-N
MW477.04 g/mol
LogP4.89
Rot. Bonds5

About 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine

5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine (PubChem CID 137430412) has the molecular formula C25H25ClN6S and a molecular weight of 477.04 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine
PubChem CID137430412
Molecular FormulaC25H25ClN6S
Molecular Weight477.04 g/mol
Exact Mass476.15
IUPAC Name5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine
SMILESCN1CCN(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1
InChIInChI=1S/C25H25ClN6S/c1-31-10-12-32(13-11-31)16-33-25-24(27)29-22(17-6-3-2-4-7-17)23(30-25)19-14-18-8-5-9-28-21(18)20(26)15-19/h2-9,14-15H,10-13,16H2,1H3,(H2,27,29)
InChIKeyASUFOXILXLOYGX-UHFFFAOYSA-N
XLogP4.89
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.04
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine (CID 137430412) is 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine is CN1CCN(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The InChIKey is ASUFOXILXLOYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6S/c1-31-10-12-32(13-11-31)16-33-25-24(27)29-22(17-6-3-2-4-7-17)23(30-25)19-14-18-8-5-9-28-21(18)20(26)15-19/h2-9,14-15H,10-13,16H2,1H3,(H2,27,29).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine has a molecular weight of 477.04 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-[(4-methylpiperazin-1-yl)methylsulfanyl]-6-phenylpyrazin-2-amine is sourced from PubChem (CID 137430412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).