tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate

C26H32FN5O5 — CID 142563771

IUPACtert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate
SMILESCOc1cc2c(Oc3ccc(N)cc3F)ncnc2cc1OCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H32FN5O5/c1-26(2,3)37-25(33)32-9-7-31(8-10-32)11-12-35-23-15-20-18(14-22(23)34-4)24(30-16-29-20)36-21-6-5-17(28)13-19(21)27/h5-6,13-16H,7-12,28H2,1-4H3
InChIKeyHHYCZBBIYGMTBV-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.08
Rot. Bonds7

About tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate (PubChem CID 142563771) has the molecular formula C26H32FN5O5 and a molecular weight of 513.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate
PubChem CID142563771
Molecular FormulaC26H32FN5O5
Molecular Weight513.57 g/mol
Exact Mass513.24
IUPAC Nametert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate
SMILESCOc1cc2c(Oc3ccc(N)cc3F)ncnc2cc1OCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H32FN5O5/c1-26(2,3)37-25(33)32-9-7-31(8-10-32)11-12-35-23-15-20-18(14-22(23)34-4)24(30-16-29-20)36-21-6-5-17(28)13-19(21)27/h5-6,13-16H,7-12,28H2,1-4H3
InChIKeyHHYCZBBIYGMTBV-UHFFFAOYSA-N
XLogP4.08
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate
CID 69075090
4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-ol;ethane
CID 144548495
tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate
CID 66611559
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58830572
benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90727752
1-[4-[3-[4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
CID 142269963
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
CID 142269989
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
4-[(6-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 22030676
7-(3-bromopropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-ol;1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
CID 159784671
3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyaniline;2-methyl-1H-imidazole-5-sulfonic acid
CID 172847385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate (CID 142563771) is tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate is COc1cc2c(Oc3ccc(N)cc3F)ncnc2cc1OCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate?
The InChIKey is HHYCZBBIYGMTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-26(2,3)37-25(33)32-9-7-31(8-10-32)11-12-35-23-15-20-18(14-22(23)34-4)24(30-16-29-20)36-21-6-5-17(28)13-19(21)27/h5-6,13-16H,7-12,28H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 142563771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).