(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C24H26BrN5O2 — CID 11691761

IUPAC(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C24H26BrN5O2/c1-32-22-15-20-19(24(27-16-26-20)28-18-8-5-7-17(25)13-18)14-21(22)29-23(31)9-6-12-30-10-3-2-4-11-30/h5-9,13-16H,2-4,10-12H2,1H3,(H,29,31)(H,26,27,28)/b9-6+
InChIKeyJZGNQZLHFNEDDE-RMKNXTFCSA-N
MW496.41 g/mol
LogP5.13
Rot. Bonds7

About (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 11691761) has the molecular formula C24H26BrN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID11691761
Molecular FormulaC24H26BrN5O2
Molecular Weight496.41 g/mol
Exact Mass495.13
IUPAC Name(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C24H26BrN5O2/c1-32-22-15-20-19(24(27-16-26-20)28-18-8-5-7-17(25)13-18)14-21(22)29-23(31)9-6-12-30-10-3-2-4-11-30/h5-9,13-16H,2-4,10-12H2,1H3,(H,29,31)(H,26,27,28)/b9-6+
InChIKeyJZGNQZLHFNEDDE-RMKNXTFCSA-N
XLogP5.13
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894
(Z)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
CID 85471151
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
CID 71513375
methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate
CID 22270129
cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54148841
N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate
CID 22269988
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 66584282

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 11691761) is (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is JZGNQZLHFNEDDE-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H26BrN5O2/c1-32-22-15-20-19(24(27-16-26-20)28-18-8-5-7-17(25)13-18)14-21(22)29-23(31)9-6-12-30-10-3-2-4-11-30/h5-9,13-16H,2-4,10-12H2,1H3,(H,29,31)(H,26,27,28)/b9-6+.
What are the key properties of (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 496.41 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 11691761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).