N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline

C29H28F2N6O2 — CID 166923542

About N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline

N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline (PubChem CID 166923542) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline.

Molecular Properties

• Compound Name: N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline
• PubChem CID: 166923542
• Molecular Formula: C29H28F2N6O2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline
• SMILES: Cc1cccc(-c2[nH]c(CNc3cccc(F)c3F)nc2-c2ccc3ncc(OCCOCCN)cc3c2)n1
• InChI: InChI=1S/C29H28F2N6O2/c1-18-4-2-7-25(35-18)29-28(36-26(37-29)17-34-24-6-3-5-22(30)27(24)31)19-8-9-23-20(14-19)15-21(16-33-23)39-13-12-38-11-10-32/h2-9,14-16,34H,10-13,17,32H2,1H3,(H,36,37)
• InChIKey: BQSIFRFQKSQXMV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 110.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline?

The IUPAC name of N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline (CID 166923542) is N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline.

What is the SMILES notation for N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline?

The canonical SMILES for N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline is Cc1cccc(-c2[nH]c(CNc3cccc(F)c3F)nc2-c2ccc3ncc(OCCOCCN)cc3c2)n1.

What is the InChIKey of N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline?

The InChIKey is BQSIFRFQKSQXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-18-4-2-7-25(35-18)29-28(36-26(37-29)17-34-24-6-3-5-22(30)27(24)31)19-8-9-23-20(14-19)15-21(16-33-23)39-13-12-38-11-10-32/h2-9,14-16,34H,10-13,17,32H2,1H3,(H,36,37).

What are the key properties of N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline?

N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline has a molecular weight of 530.58 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[2-(2-aminoethoxy)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-difluoroaniline is sourced from PubChem (CID 166923542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).