N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine

C31H28ClFN6O2+2 — CID 123690670

About N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine

N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine (PubChem CID 123690670) has the molecular formula C31H28ClFN6O2+2 and a molecular weight of 571.06 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine.

Molecular Properties

• Compound Name: N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine
• PubChem CID: 123690670
• Molecular Formula: C31H28ClFN6O2+2
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.19
• IUPAC Name: N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNc1cc2ccc[n+](C)c2c2c1ccc[n+]2C
• InChI: InChI=1S/C31H27ClFN6O2/c1-38-11-4-6-19-14-25(21-7-5-12-39(2)30(21)29(19)38)34-10-13-41-28-16-22-26(17-27(28)40-3)35-18-36-31(22)37-20-8-9-24(33)23(32)15-20/h4-9,11-12,14-18H,10,13H2,1-3H3,(H,35,36,37)/q+1/p+1
• InChIKey: IXIPNVCQQKVYCQ-UHFFFAOYSA-O
• XLogP: 5.62
• TPSA: 76.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine?

The IUPAC name of N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine (CID 123690670) is N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine.

What is the SMILES notation for N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine?

The canonical SMILES for N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNc1cc2ccc[n+](C)c2c2c1ccc[n+]2C.

What is the InChIKey of N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine?

The InChIKey is IXIPNVCQQKVYCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27ClFN6O2/c1-38-11-4-6-19-14-25(21-7-5-12-39(2)30(21)29(19)38)34-10-13-41-28-16-22-26(17-27(28)40-3)35-18-36-31(22)37-20-8-9-24(33)23(32)15-20/h4-9,11-12,14-18H,10,13H2,1-3H3,(H,35,36,37)/q+1/p+1.

What are the key properties of N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine?

N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine has a molecular weight of 571.06 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-1,10-dimethyl-1,10-phenanthroline-1,10-diium-5-amine is sourced from PubChem (CID 123690670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).