tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate

C26H36BrF4N7O2 — CID 166466077

About tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 166466077) has the molecular formula C26H36BrF4N7O2 and a molecular weight of 634.52 g/mol. Its IUPAC name is tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 166466077
• Molecular Formula: C26H36BrF4N7O2
• Molecular Weight: 634.52 g/mol
• Exact Mass: 633.20
• IUPAC Name: tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CN(C)C1(C)CN(c2nc3c(F)c(Br)c(C(F)(F)F)cc3c(N(N)C3CCN(C(=O)OC(C)(C)C)CC3)c2N)C1
• InChI: InChI=1S/C26H36BrF4N7O2/c1-24(2,3)40-23(39)36-9-7-14(8-10-36)38(33)21-15-11-16(26(29,30)31)17(27)18(28)20(15)34-22(19(21)32)37-12-25(4,13-37)35(5)6/h11,14H,7-10,12-13,32-33H2,1-6H3
• InChIKey: CBLIOARYHSGEHL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 104.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate (CID 166466077) is tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate is CN(C)C1(C)CN(c2nc3c(F)c(Br)c(C(F)(F)F)cc3c(N(N)C3CCN(C(=O)OC(C)(C)C)CC3)c2N)C1.

What is the InChIKey of tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is CBLIOARYHSGEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrF4N7O2/c1-24(2,3)40-23(39)36-9-7-14(8-10-36)38(33)21-15-11-16(26(29,30)31)17(27)18(28)20(15)34-22(19(21)32)37-12-25(4,13-37)35(5)6/h11,14H,7-10,12-13,32-33H2,1-6H3.

What are the key properties of tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 634.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166466077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).