N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine

C28H37FN6 — CID 175500213

About N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine

N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine (PubChem CID 175500213) has the molecular formula C28H37FN6 and a molecular weight of 476.64 g/mol. Its IUPAC name is N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine
• PubChem CID: 175500213
• Molecular Formula: C28H37FN6
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.31
• IUPAC Name: N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine
• SMILES: Cc1cc(N[C@H](C)c2cc(N)cc(C)c2F)c2cc(N3CCN(N4CCCCC4)CC3)ccc2n1
• InChI: InChI=1S/C28H37FN6/c1-19-15-22(30)17-24(28(19)29)21(3)32-27-16-20(2)31-26-8-7-23(18-25(26)27)33-11-13-35(14-12-33)34-9-5-4-6-10-34/h7-8,15-18,21H,4-6,9-14,30H2,1-3H3,(H,31,32)/t21-/m1/s1
• InChIKey: VVUCWIWWLUGUGA-OAQYLSRUSA-N
• XLogP: 5.27
• TPSA: 60.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine?

The IUPAC name of N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine (CID 175500213) is N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine.

What is the SMILES notation for N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine?

The canonical SMILES for N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine is Cc1cc(N[C@H](C)c2cc(N)cc(C)c2F)c2cc(N3CCN(N4CCCCC4)CC3)ccc2n1.

What is the InChIKey of N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine?

The InChIKey is VVUCWIWWLUGUGA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H37FN6/c1-19-15-22(30)17-24(28(19)29)21(3)32-27-16-20(2)31-26-8-7-23(18-25(26)27)33-11-13-35(14-12-33)34-9-5-4-6-10-34/h7-8,15-18,21H,4-6,9-14,30H2,1-3H3,(H,31,32)/t21-/m1/s1.

What are the key properties of N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine?

N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine has a molecular weight of 476.64 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine is sourced from PubChem (CID 175500213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).