5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine

C25H26ClFN6 — CID 154604374

IUPAC5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine
SMILESCCN(CC)CCNc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C25H26ClFN6/c1-3-33(4-2)13-12-30-25-24(28)31-22(16-7-9-19(27)10-8-16)23(32-25)18-14-17-6-5-11-29-21(17)20(26)15-18/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,28,31)(H,30,32)
InChIKeyCVGPWGVZBPPIGJ-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.49
Rot. Bonds8

About 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine

5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine (PubChem CID 154604374) has the molecular formula C25H26ClFN6 and a molecular weight of 464.98 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine
PubChem CID154604374
Molecular FormulaC25H26ClFN6
Molecular Weight464.98 g/mol
Exact Mass464.19
IUPAC Name5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine
SMILESCCN(CC)CCNc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C25H26ClFN6/c1-3-33(4-2)13-12-30-25-24(28)31-22(16-7-9-19(27)10-8-16)23(32-25)18-14-17-6-5-11-29-21(17)20(26)15-18/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,28,31)(H,30,32)
InChIKeyCVGPWGVZBPPIGJ-UHFFFAOYSA-N
XLogP5.49
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine (CID 154604374) is 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine is CCN(CC)CCNc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine?
The InChIKey is CVGPWGVZBPPIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6/c1-3-33(4-2)13-12-30-25-24(28)31-22(16-7-9-19(27)10-8-16)23(32-25)18-14-17-6-5-11-29-21(17)20(26)15-18/h5-11,14-15H,3-4,12-13H2,1-2H3,(H2,28,31)(H,30,32).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine?
5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine has a molecular weight of 464.98 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-N-[2-(diethylamino)ethyl]-6-(4-fluorophenyl)pyrazine-2,3-diamine is sourced from PubChem (CID 154604374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).