tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C25H33BrFIN6O2 — CID 147170973

About tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 147170973) has the molecular formula C25H33BrFIN6O2 and a molecular weight of 675.38 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 147170973
• Molecular Formula: C25H33BrFIN6O2
• Molecular Weight: 675.38 g/mol
• Exact Mass: 674.09
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CN1CCN(c2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1
• InChI: InChI=1S/C25H33BrFIN6O2/c1-24(2,3)36-23(35)34-14-25(15-34)5-7-32(8-6-25)21-16-13-17(28)18(26)19(27)20(16)29-22(30-21)33-11-9-31(4)10-12-33/h13H,5-12,14-15H2,1-4H3
• InChIKey: BXRYNFRZNJKAFN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.38
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 147170973) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CN1CCN(c2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1.

What is the InChIKey of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is BXRYNFRZNJKAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrFIN6O2/c1-24(2,3)36-23(35)34-14-25(15-34)5-7-32(8-6-25)21-16-13-17(28)18(26)19(27)20(16)29-22(30-21)33-11-9-31(4)10-12-33/h13H,5-12,14-15H2,1-4H3.

What are the key properties of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 675.38 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 147170973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).