2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C25H26Cl2F2N4O3 — CID 122601879

About 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 122601879) has the molecular formula C25H26Cl2F2N4O3 and a molecular weight of 539.41 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 122601879
• Molecular Formula: C25H26Cl2F2N4O3
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.14
• IUPAC Name: 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
• SMILES: COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)nc(CCl)nc2c1F
• InChI: InChI=1S/C25H26Cl2F2N4O3/c1-25(2,3)17-12-32(8-9-33(17)24(34)35)23-13-10-14(27)19(20-15(28)6-5-7-16(20)36-4)21(29)22(13)30-18(11-26)31-23/h5-7,10,17H,8-9,11-12H2,1-4H3,(H,34,35)
• InChIKey: YEJSQEHVQVBLCG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 122601879) is 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)nc(CCl)nc2c1F.

What is the InChIKey of 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is YEJSQEHVQVBLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F2N4O3/c1-25(2,3)17-12-32(8-9-33(17)24(34)35)23-13-10-14(27)19(20-15(28)6-5-7-16(20)36-4)21(29)22(13)30-18(11-26)31-23/h5-7,10,17H,8-9,11-12H2,1-4H3,(H,34,35).

What are the key properties of 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?

2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 539.41 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122601879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).