4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

C21H29BrClFN6O2 — CID 118010347

About 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 118010347) has the molecular formula C21H29BrClFN6O2 and a molecular weight of 531.86 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
• PubChem CID: 118010347
• Molecular Formula: C21H29BrClFN6O2
• Molecular Weight: 531.86 g/mol
• Exact Mass: 530.12
• IUPAC Name: 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
• SMILES: CN(C)CCNc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1
• InChI: InChI=1S/C21H29BrClFN6O2/c1-21(2,3)14-11-29(8-9-30(14)20(31)32)18-12-10-13(23)15(22)16(24)17(12)26-19(27-18)25-6-7-28(4)5/h10,14H,6-9,11H2,1-5H3,(H,31,32)(H,25,26,27)
• InChIKey: NEONHYIVFYJECU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.86
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid (CID 118010347) is 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is CN(C)CCNc1nc(N2CCN(C(=O)O)C(C(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c2n1.

What is the InChIKey of 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?

The InChIKey is NEONHYIVFYJECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrClFN6O2/c1-21(2,3)14-11-29(8-9-30(14)20(31)32)18-12-10-13(23)15(22)16(24)17(12)26-19(27-18)25-6-7-28(4)5/h10,14H,6-9,11H2,1-5H3,(H,31,32)(H,25,26,27).

What are the key properties of 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid?

4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 531.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 118010347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).