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

C27H32ClF2N4O4P — CID 122602076

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

2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 122602076) has the molecular formula C27H32ClF2N4O4P and a molecular weight of 581.00 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 122602076
• Molecular Formula: C27H32ClF2N4O4P
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.18
• IUPAC Name: 2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-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(CP(C)(C)=O)nc2c1F
• InChI: InChI=1S/C27H32ClF2N4O4P/c1-27(2,3)19-13-33(10-11-34(19)26(35)36)25-15-12-16(28)21(22-17(29)8-7-9-18(22)38-4)23(30)24(15)31-20(32-25)14-39(5,6)37/h7-9,12,19H,10-11,13-14H2,1-6H3,(H,35,36)
• InChIKey: UZKLUUZYXSVWIF-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 122602076) is 2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-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(CP(C)(C)=O)nc2c1F.

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

The InChIKey is UZKLUUZYXSVWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N4O4P/c1-27(2,3)19-13-33(10-11-34(19)26(35)36)25-15-12-16(28)21(22-17(29)8-7-9-18(22)38-4)23(30)24(15)31-20(32-25)14-39(5,6)37/h7-9,12,19H,10-11,13-14H2,1-6H3,(H,35,36).

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

2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 581.00 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122602076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).