tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C25H34BrClFN5O4 — CID 135388983

About tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135388983) has the molecular formula C25H34BrClFN5O4 and a molecular weight of 602.93 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 135388983
• Molecular Formula: C25H34BrClFN5O4
• Molecular Weight: 602.93 g/mol
• Exact Mass: 601.15
• IUPAC Name: tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(c2nc(OCCN3CCOCC3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H34BrClFN5O4/c1-15-14-33(24(34)37-25(3,4)5)16(2)13-32(15)22-17-12-18(27)19(26)20(28)21(17)29-23(30-22)36-11-8-31-6-9-35-10-7-31/h12,15-16H,6-11,13-14H2,1-5H3/t15-,16-/m0/s1
• InChIKey: YQXYUJJHPNCEOQ-HOTGVXAUSA-N
• XLogP: 4.73
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.93
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135388983) is tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(c2nc(OCCN3CCOCC3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.

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

The InChIKey is YQXYUJJHPNCEOQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H34BrClFN5O4/c1-15-14-33(24(34)37-25(3,4)5)16(2)13-32(15)22-17-12-18(27)19(26)20(28)21(17)29-23(30-22)36-11-8-31-6-9-35-10-7-31/h12,15-16H,6-11,13-14H2,1-5H3/t15-,16-/m0/s1.

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

tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 602.93 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-4-[7-bromo-6-chloro-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135388983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).