tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate

C25H28ClF2N5O3 — CID 146251116

About tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146251116) has the molecular formula C25H28ClF2N5O3 and a molecular weight of 519.98 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146251116
• Molecular Formula: C25H28ClF2N5O3
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.18
• IUPAC Name: tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
• SMILES: COc1c(Cl)c(-c2c(F)ccc(N)c2C)c(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
• InChI: InChI=1S/C25H28ClF2N5O3/c1-13-15(29)7-6-14(27)16(13)17-19(26)22(35-5)18-21(20(17)28)30-12-31-23(18)32-8-10-33(11-9-32)24(34)36-25(2,3)4/h6-7,12H,8-11,29H2,1-5H3
• InChIKey: BRURKWMQLLDQRT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate (CID 146251116) is tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate is COc1c(Cl)c(-c2c(F)ccc(N)c2C)c(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12.

What is the InChIKey of tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is BRURKWMQLLDQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3/c1-13-15(29)7-6-14(27)16(13)17-19(26)22(35-5)18-21(20(17)28)30-12-31-23(18)32-8-10-33(11-9-32)24(34)36-25(2,3)4/h6-7,12H,8-11,29H2,1-5H3.

What are the key properties of tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 519.98 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).