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

IUPAC2-tert-butyl-4-[6-chloro-2-(chloromethyl)-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(CCl)nc2c1F
InChIInChI=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)
InChIKeyYEJSQEHVQVBLCG-UHFFFAOYSA-N
MW539.41 g/mol
LogP6.19
Rot. Bonds4

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 Name2-tert-butyl-4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID122601879
Molecular FormulaC25H26Cl2F2N4O3
Molecular Weight539.41 g/mol
Exact Mass538.14
IUPAC Name2-tert-butyl-4-[6-chloro-2-(chloromethyl)-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(CCl)nc2c1F
InChIInChI=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)
InChIKeyYEJSQEHVQVBLCG-UHFFFAOYSA-N
XLogP6.19
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.41
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).