5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine

C27H25ClFN5O — CID 154656265

About 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine

5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine (PubChem CID 154656265) has the molecular formula C27H25ClFN5O and a molecular weight of 489.98 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine.

Molecular Properties

• Compound Name: 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine
• PubChem CID: 154656265
• Molecular Formula: C27H25ClFN5O
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.17
• IUPAC Name: 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine
• SMILES: CC/C=C\C(=N/C)C(C)Oc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N
• InChI: InChI=1S/C27H25ClFN5O/c1-4-5-8-22(31-3)16(2)35-27-26(30)33-24(17-9-11-20(29)12-10-17)25(34-27)19-14-18-7-6-13-32-23(18)21(28)15-19/h5-16H,4H2,1-3H3,(H2,30,33)/b8-5-,31-22+
• InChIKey: DJIYCECUXQPONG-UGOQTEHFSA-N
• XLogP: 6.54
• TPSA: 86.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine?

The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine (CID 154656265) is 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine.

What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine?

The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine is CC/C=C\C(=N/C)C(C)Oc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N.

What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine?

The InChIKey is DJIYCECUXQPONG-UGOQTEHFSA-N. The full InChI is InChI=1S/C27H25ClFN5O/c1-4-5-8-22(31-3)16(2)35-27-26(30)33-24(17-9-11-20(29)12-10-17)25(34-27)19-14-18-7-6-13-32-23(18)21(28)15-19/h5-16H,4H2,1-3H3,(H2,30,33)/b8-5-,31-22+.

What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine?

5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine has a molecular weight of 489.98 g/mol, XLogP of 6.54, 7 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-(4-fluorophenyl)-3-[(Z)-3-methyliminohept-4-en-2-yl]oxypyrazin-2-amine is sourced from PubChem (CID 154656265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).