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

C26H35BrFIN6O2 — CID 139508288

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

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508288) has the molecular formula C26H35BrFIN6O2 and a molecular weight of 689.41 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpiperidin-4-yl)amino]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-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 139508288
• Molecular Formula: C26H35BrFIN6O2
• Molecular Weight: 689.41 g/mol
• Exact Mass: 688.10
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CN1CCC(Nc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1
• InChI: InChI=1S/C26H35BrFIN6O2/c1-25(2,3)37-24(36)35-14-26(15-35)7-11-34(12-8-26)22-17-13-18(29)19(27)20(28)21(17)31-23(32-22)30-16-5-9-33(4)10-6-16/h13,16H,5-12,14-15H2,1-4H3,(H,30,31,32)
• InChIKey: QKQRRYLPFTXYFZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.41
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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)amino]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-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508288) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpiperidin-4-yl)amino]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-[(1-methylpiperidin-4-yl)amino]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-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CN1CCC(Nc2nc(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)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is QKQRRYLPFTXYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrFIN6O2/c1-25(2,3)37-24(36)35-14-26(15-35)7-11-34(12-8-26)22-17-13-18(29)19(27)20(28)21(17)31-23(32-22)30-16-5-9-33(4)10-6-16/h13,16H,5-12,14-15H2,1-4H3,(H,30,31,32).

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

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 689.41 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 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)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).