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

C26H30ClF2N4O4P — CID 122602100

IUPAC2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)nc(P(C)(C)=O)nc2c1F
InChIInChI=1S/C26H30ClF2N4O4P/c1-26(2,3)18-13-32(10-11-33(18)25(34)35)23-14-12-15(27)19(20-16(28)8-7-9-17(20)37-4)21(29)22(14)30-24(31-23)38(5,6)36/h7-9,12,18H,10-11,13H2,1-6H3,(H,34,35)
InChIKeyOITCVGYHQOKZQV-UHFFFAOYSA-N
MW566.97 g/mol
LogP5.70
Rot. Bonds4

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

2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 122602100) has the molecular formula C26H30ClF2N4O4P and a molecular weight of 566.97 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID122602100
Molecular FormulaC26H30ClF2N4O4P
Molecular Weight566.97 g/mol
Exact Mass566.17
IUPAC Name2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)nc(P(C)(C)=O)nc2c1F
InChIInChI=1S/C26H30ClF2N4O4P/c1-26(2,3)18-13-32(10-11-33(18)25(34)35)23-14-12-15(27)19(20-16(28)8-7-9-17(20)37-4)21(29)22(14)30-24(31-23)38(5,6)36/h7-9,12,18H,10-11,13H2,1-6H3,(H,34,35)
InChIKeyOITCVGYHQOKZQV-UHFFFAOYSA-N
XLogP5.70
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-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-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 122602100) is 2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-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-dimethylphosphoryl-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-dimethylphosphoryl-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(P(C)(C)=O)nc2c1F.
What is the InChIKey of 2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is OITCVGYHQOKZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N4O4P/c1-26(2,3)18-13-32(10-11-33(18)25(34)35)23-14-12-15(27)19(20-16(28)8-7-9-17(20)37-4)21(29)22(14)30-24(31-23)38(5,6)36/h7-9,12,18H,10-11,13H2,1-6H3,(H,34,35).
What are the key properties of 2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 566.97 g/mol, XLogP of 5.70, 4 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-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122602100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).