N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine

C30H31F2N5 — CID 123313201

About N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 123313201) has the molecular formula C30H31F2N5 and a molecular weight of 499.61 g/mol. Its IUPAC name is N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine
• PubChem CID: 123313201
• Molecular Formula: C30H31F2N5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine
• SMILES: CCN(CC)CCNCc1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
• InChI: InChI=1S/C30H31F2N5/c1-3-36(4-2)13-12-33-18-24-9-8-22(16-27(24)31)25-17-28(32)30-35-19-26(37(30)20-25)15-21-7-10-29-23(14-21)6-5-11-34-29/h5-11,14,16-17,19-20,33H,3-4,12-13,15,18H2,1-2H3
• InChIKey: HBRQJBOYMNPXBZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 45.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine?

The IUPAC name of N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine (CID 123313201) is N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine?

The canonical SMILES for N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine is CCN(CC)CCNCc1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F.

What is the InChIKey of N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine?

The InChIKey is HBRQJBOYMNPXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5/c1-3-36(4-2)13-12-33-18-24-9-8-22(16-27(24)31)25-17-28(32)30-35-19-26(37(30)20-25)15-21-7-10-29-23(14-21)6-5-11-34-29/h5-11,14,16-17,19-20,33H,3-4,12-13,15,18H2,1-2H3.

What are the key properties of N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine?

N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 499.61 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-diethyl-N-[[2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 123313201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).