tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C27H37BrFIN6O2 — CID 153435393

About tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 153435393) has the molecular formula C27H37BrFIN6O2 and a molecular weight of 703.44 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 153435393
• Molecular Formula: C27H37BrFIN6O2
• Molecular Weight: 703.44 g/mol
• Exact Mass: 702.12
• IUPAC Name: tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CCC1CN(c2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CCN1C
• InChI: InChI=1S/C27H37BrFIN6O2/c1-6-17-14-35(12-11-33(17)5)24-31-22-18(13-19(30)20(28)21(22)29)23(32-24)34-9-7-27(8-10-34)15-36(16-27)25(37)38-26(2,3)4/h13,17H,6-12,14-16H2,1-5H3
• InChIKey: QNFFZAKXXCQATI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.44
LogP ≤ 5	5.50
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-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 153435393) is tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CCC1CN(c2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CCN1C.

What is the InChIKey of tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is QNFFZAKXXCQATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrFIN6O2/c1-6-17-14-35(12-11-33(17)5)24-31-22-18(13-19(30)20(28)21(22)29)23(32-24)34-9-7-27(8-10-34)15-36(16-27)25(37)38-26(2,3)4/h13,17H,6-12,14-16H2,1-5H3.

What are the key properties of tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 703.44 g/mol, XLogP of 5.50, 3 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-2-(3-ethyl-4-methylpiperazin-1-yl)-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 153435393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).