tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

C22H29BrClFN6O2 — CID 131965402

About tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 131965402) has the molecular formula C22H29BrClFN6O2 and a molecular weight of 543.87 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 131965402
• Molecular Formula: C22H29BrClFN6O2
• Molecular Weight: 543.87 g/mol
• Exact Mass: 542.12
• IUPAC Name: tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CN(C)C1CN(c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(Br)c(F)c3n2)C1
• InChI: InChI=1S/C22H29BrClFN6O2/c1-22(2,3)33-21(32)30-8-6-29(7-9-30)19-14-10-15(24)16(23)17(25)18(14)26-20(27-19)31-11-13(12-31)28(4)5/h10,13H,6-9,11-12H2,1-5H3
• InChIKey: PIOKRYHEBVMMCC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.87
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 131965402) is tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CN(C)C1CN(c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(Br)c(F)c3n2)C1.

What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is PIOKRYHEBVMMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrClFN6O2/c1-22(2,3)33-21(32)30-8-6-29(7-9-30)19-14-10-15(24)16(23)17(25)18(14)26-20(27-19)31-11-13(12-31)28(4)5/h10,13H,6-9,11-12H2,1-5H3.

What are the key properties of tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 543.87 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 131965402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).