3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine

C24H21ClF3N4OP — CID 170445503

About 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine

3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine (PubChem CID 170445503) has the molecular formula C24H21ClF3N4OP and a molecular weight of 504.88 g/mol. Its IUPAC name is 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine.

Molecular Properties

• Compound Name: 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine
• PubChem CID: 170445503
• Molecular Formula: C24H21ClF3N4OP
• Molecular Weight: 504.88 g/mol
• Exact Mass: 504.11
• IUPAC Name: 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine
• SMILES: Cc1nc2cc(F)c(-c3ccc(P(C)(C)=O)nc3)c(F)c2c(NC(C)c2ncccc2F)c1Cl
• InChI: InChI=1S/C24H21ClF3N4OP/c1-12-21(25)24(32-13(2)23-15(26)6-5-9-29-23)20-17(31-12)10-16(27)19(22(20)28)14-7-8-18(30-11-14)34(3,4)33/h5-11,13H,1-4H3,(H,31,32)
• InChIKey: BTCOBJMLQIFIHI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.88
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine?

The IUPAC name of 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine (CID 170445503) is 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine.

What is the SMILES notation for 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine?

The canonical SMILES for 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine is Cc1nc2cc(F)c(-c3ccc(P(C)(C)=O)nc3)c(F)c2c(NC(C)c2ncccc2F)c1Cl.

What is the InChIKey of 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine?

The InChIKey is BTCOBJMLQIFIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N4OP/c1-12-21(25)24(32-13(2)23-15(26)6-5-9-29-23)20-17(31-12)10-16(27)19(22(20)28)14-7-8-18(30-11-14)34(3,4)33/h5-11,13H,1-4H3,(H,31,32).

What are the key properties of 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine?

3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine has a molecular weight of 504.88 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-5,7-difluoro-N-[1-(3-fluoro-2-pyridinyl)ethyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 170445503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).