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

IUPAC2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-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(CP(C)(C)=O)nc2c1F
InChIInChI=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)
InChIKeyUZKLUUZYXSVWIF-UHFFFAOYSA-N
MW581.00 g/mol
LogP6.57
Rot. Bonds5

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 Name2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID122602076
Molecular FormulaC27H32ClF2N4O4P
Molecular Weight581.00 g/mol
Exact Mass580.18
IUPAC Name2-tert-butyl-4-[6-chloro-2-(dimethylphosphorylmethyl)-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(CP(C)(C)=O)nc2c1F
InChIInChI=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)
InChIKeyUZKLUUZYXSVWIF-UHFFFAOYSA-N
XLogP6.57
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).