2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol

C30H26ClFN8O — CID 154657865

About 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol

2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 154657865) has the molecular formula C30H26ClFN8O and a molecular weight of 569.04 g/mol. Its IUPAC name is 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 154657865
• Molecular Formula: C30H26ClFN8O
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol
• SMILES: CC(C)(O)c1cccc(C/N=C/C(=N\N)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
• InChI: InChI=1S/C30H26ClFN8O/c1-30(2,41)24-7-3-6-21(37-24)15-35-16-23(40-34)28-29(33)39-26(17-8-10-20(32)11-9-17)27(38-28)19-13-18-5-4-12-36-25(18)22(31)14-19/h3-14,16,41H,15,34H2,1-2H3,(H2,33,39)/b35-16+,40-23+
• InChIKey: CWXJPVOJRNOZGS-FTLHNZQTSA-N
• XLogP: 5.29
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol (CID 154657865) is 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(C/N=C/C(=N\N)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1.

What is the InChIKey of 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol?

The InChIKey is CWXJPVOJRNOZGS-FTLHNZQTSA-N. The full InChI is InChI=1S/C30H26ClFN8O/c1-30(2,41)24-7-3-6-21(37-24)15-35-16-23(40-34)28-29(33)39-26(17-8-10-20(32)11-9-17)27(38-28)19-13-18-5-4-12-36-25(18)22(31)14-19/h3-14,16,41H,15,34H2,1-2H3,(H2,33,39)/b35-16+,40-23+.

What are the key properties of 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol?

2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 569.04 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 154657865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).