N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine

C29H28F2N6O4 — CID 59631298

About N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine

N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine (PubChem CID 59631298) has the molecular formula C29H28F2N6O4 and a molecular weight of 562.58 g/mol. Its IUPAC name is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine.

Molecular Properties

• Compound Name: N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine
• PubChem CID: 59631298
• Molecular Formula: C29H28F2N6O4
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.21
• IUPAC Name: N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine
• SMILES: Cc1c(-c2cc([N+](=O)[O-])ccc2F)nc2cc(F)ccc2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
• InChI: InChI=1S/C29H28F2N6O4/c1-18-27(22-4-2-19(30)14-25(22)33-28(18)23-15-20(37(38)39)3-5-24(23)31)34-26-16-21(35-6-10-40-11-7-35)17-32-29(26)36-8-12-41-13-9-36/h2-5,14-17H,6-13H2,1H3,(H,33,34)
• InChIKey: NVVZDQIMFJRIFZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine?

The IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine (CID 59631298) is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine.

What is the SMILES notation for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine?

The canonical SMILES for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine is Cc1c(-c2cc([N+](=O)[O-])ccc2F)nc2cc(F)ccc2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.

What is the InChIKey of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine?

The InChIKey is NVVZDQIMFJRIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O4/c1-18-27(22-4-2-19(30)14-25(22)33-28(18)23-15-20(37(38)39)3-5-24(23)31)34-26-16-21(35-6-10-40-11-7-35)17-32-29(26)36-8-12-41-13-9-36/h2-5,14-17H,6-13H2,1H3,(H,33,34).

What are the key properties of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine?

N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine has a molecular weight of 562.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(2-fluoro-5-nitrophenyl)-3-methylquinolin-4-amine is sourced from PubChem (CID 59631298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).