N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide

C25H28BrN5O2 — CID 59382736

IUPACN-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
SMILESCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)C=C1CCN(CC)CC1
InChIInChI=1S/C25H28BrN5O2/c1-3-31-10-8-17(9-11-31)12-24(32)30-22-14-20-21(15-23(22)33-4-2)27-16-28-25(20)29-19-7-5-6-18(26)13-19/h5-7,12-16H,3-4,8-11H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyQZMOBPBDNQMDCA-UHFFFAOYSA-N
MW510.44 g/mol
LogP5.52
Rot. Bonds7

About N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide

N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide (PubChem CID 59382736) has the molecular formula C25H28BrN5O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
PubChem CID59382736
Molecular FormulaC25H28BrN5O2
Molecular Weight510.44 g/mol
Exact Mass509.14
IUPAC NameN-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
SMILESCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)C=C1CCN(CC)CC1
InChIInChI=1S/C25H28BrN5O2/c1-3-31-10-8-17(9-11-31)12-24(32)30-22-14-20-21(15-23(22)33-4-2)27-16-28-25(20)29-19-7-5-6-18(26)13-19/h5-7,12-16H,3-4,8-11H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyQZMOBPBDNQMDCA-UHFFFAOYSA-N
XLogP5.52
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide 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

N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 144858484
(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
CID 71513375
tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382748
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 11490307
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
CID 59382730
ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
CID 150328696
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide?
The IUPAC name of N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide (CID 59382736) is N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide.
What is the SMILES notation for N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide?
The canonical SMILES for N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide is CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)C=C1CCN(CC)CC1.
What is the InChIKey of N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide?
The InChIKey is QZMOBPBDNQMDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O2/c1-3-31-10-8-17(9-11-31)12-24(32)30-22-14-20-21(15-23(22)33-4-2)27-16-28-25(20)29-19-7-5-6-18(26)13-19/h5-7,12-16H,3-4,8-11H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide?
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide has a molecular weight of 510.44 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide is sourced from PubChem (CID 59382736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).