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

C26H34BrFIN5O2S — CID 139508189

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

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508189) has the molecular formula C26H34BrFIN5O2S and a molecular weight of 706.46 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 139508189
• Molecular Formula: C26H34BrFIN5O2S
• Molecular Weight: 706.46 g/mol
• Exact Mass: 705.06
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CN1CCC(Sc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1
• InChI: InChI=1S/C26H34BrFIN5O2S/c1-25(2,3)36-24(35)34-14-26(15-34)7-11-33(12-8-26)22-17-13-18(29)19(27)20(28)21(17)30-23(31-22)37-16-5-9-32(4)10-6-16/h13,16H,5-12,14-15H2,1-4H3
• InChIKey: HVPSZLHEFXOUQQ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.46
LogP ≤ 5	6.16
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-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508189) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-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-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CN1CCC(Sc2nc(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-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is HVPSZLHEFXOUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrFIN5O2S/c1-25(2,3)36-24(35)34-14-26(15-34)7-11-33(12-8-26)22-17-13-18(29)19(27)20(28)21(17)30-23(31-22)37-16-5-9-32(4)10-6-16/h13,16H,5-12,14-15H2,1-4H3.

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

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 706.46 g/mol, XLogP of 6.16, 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-8-fluoro-6-iodo-2-(1-methylpiperidin-4-yl)sulfanylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).