2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

C28H32ClFN6O4 — CID 71236163

About 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 71236163) has the molecular formula C28H32ClFN6O4 and a molecular weight of 571.05 g/mol. Its IUPAC name is 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 71236163
• Molecular Formula: C28H32ClFN6O4
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
• SMILES: Cc1cc(C)cc(OCC(C)Nc2nc(N)nc(C(C)(C)F)n2)c1.O=C(O)COc1ccc(Cl)c2cccnc12
• InChI: InChI=1S/C17H24FN5O.C11H8ClNO3/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h6-8,12H,9H2,1-5H3,(H3,19,20,21,22,23);1-5H,6H2,(H,14,15)
• InChIKey: NZYSTUOUIFCKJR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 145.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine (CID 71236163) is 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is Cc1cc(C)cc(OCC(C)Nc2nc(N)nc(C(C)(C)F)n2)c1.O=C(O)COc1ccc(Cl)c2cccnc12.

What is the InChIKey of 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?

The InChIKey is NZYSTUOUIFCKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O.C11H8ClNO3/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h6-8,12H,9H2,1-5H3,(H3,19,20,21,22,23);1-5H,6H2,(H,14,15).

What are the key properties of 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?

2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 571.05 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloroquinolin-8-yl)oxyacetic acid;2-N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71236163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).