ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate

C28H34BrN5O4 — CID 54149290

IUPACethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2OC2CCC2)CC1
InChIInChI=1S/C28H34BrN5O4/c1-2-36-27(35)18-34-11-9-33(10-12-34)13-14-37-25-17-24-23(16-26(25)38-22-7-4-8-22)28(31-19-30-24)32-21-6-3-5-20(29)15-21/h3,5-6,15-17,19,22H,2,4,7-14,18H2,1H3,(H,30,31,32)
InChIKeyOGPNIJCYJCSKRB-UHFFFAOYSA-N
MW584.52 g/mol
LogP4.63
Rot. Bonds11

About ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate

ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate (PubChem CID 54149290) has the molecular formula C28H34BrN5O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate
PubChem CID54149290
Molecular FormulaC28H34BrN5O4
Molecular Weight584.52 g/mol
Exact Mass583.18
IUPAC Nameethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2OC2CCC2)CC1
InChIInChI=1S/C28H34BrN5O4/c1-2-36-27(35)18-34-11-9-33(10-12-34)13-14-37-25-17-24-23(16-26(25)38-22-7-4-8-22)28(31-19-30-24)32-21-6-3-5-20(29)15-21/h3,5-6,15-17,19,22H,2,4,7-14,18H2,1H3,(H,30,31,32)
InChIKeyOGPNIJCYJCSKRB-UHFFFAOYSA-N
XLogP4.63
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate
CID 22269882
ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
CID 22269897
ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 11490307
ethyl 2-[4-[[6-methoxy-4-(3-methylanilino)quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetate
CID 54546578
diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate
CID 54208451
butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 54550187
ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 22270177
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate
CID 54428311
N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 68967163
ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate
CID 56997297
ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate
CID 22269925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate (CID 54149290) is ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2OC2CCC2)CC1.
What is the InChIKey of ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate?
The InChIKey is OGPNIJCYJCSKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN5O4/c1-2-36-27(35)18-34-11-9-33(10-12-34)13-14-37-25-17-24-23(16-26(25)38-22-7-4-8-22)28(31-19-30-24)32-21-6-3-5-20(29)15-21/h3,5-6,15-17,19,22H,2,4,7-14,18H2,1H3,(H,30,31,32).
What are the key properties of ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate has a molecular weight of 584.52 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 54149290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).