tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate

C26H35BrClFN4O4 — CID 168819087

About tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate

tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate (PubChem CID 168819087) has the molecular formula C26H35BrClFN4O4 and a molecular weight of 601.95 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate
• PubChem CID: 168819087
• Molecular Formula: C26H35BrClFN4O4
• Molecular Weight: 601.95 g/mol
• Exact Mass: 600.15
• IUPAC Name: tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate
• SMILES: C[C@@H]1CC(c2nc(OC[C@@H]3CN(C)CCO3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35BrClFN4O4/c1-14-11-33(25(34)37-26(3,4)5)15(2)9-17(14)22-18-10-19(28)20(27)21(29)23(18)31-24(30-22)36-13-16-12-32(6)7-8-35-16/h10,14-17H,7-9,11-13H2,1-6H3/t14-,15+,16-,17?/m0/s1
• InChIKey: OIBBVRDHDBLAMI-TVXGVJEUSA-N
• XLogP: 5.64
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate (CID 168819087) is tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate is C[C@@H]1CC(c2nc(OC[C@@H]3CN(C)CCO3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate?

The InChIKey is OIBBVRDHDBLAMI-TVXGVJEUSA-N. The full InChI is InChI=1S/C26H35BrClFN4O4/c1-14-11-33(25(34)37-26(3,4)5)15(2)9-17(14)22-18-10-19(28)20(27)21(29)23(18)31-24(30-22)36-13-16-12-32(6)7-8-35-16/h10,14-17H,7-9,11-13H2,1-6H3/t14-,15+,16-,17?/m0/s1.

What are the key properties of tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate?

tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate has a molecular weight of 601.95 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 168819087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).