(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

C25H27BrFN5O2 — CID 71513375

IUPAC(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIInChI=1S/C25H27BrFN5O2/c1-2-34-23-15-21-19(24(29-16-28-21)30-18-8-6-7-17(26)13-18)14-22(23)31-25(33)20(27)9-12-32-10-4-3-5-11-32/h6-9,13-16H,2-5,10-12H2,1H3,(H,31,33)(H,28,29,30)/b20-9-
InChIKeyMZBIFOXHAYCHOW-UKWGHVSLSA-N
MW528.43 g/mol
LogP5.81
Rot. Bonds8

About (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide

(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide (PubChem CID 71513375) has the molecular formula C25H27BrFN5O2 and a molecular weight of 528.43 g/mol. Its IUPAC name is (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
PubChem CID71513375
Molecular FormulaC25H27BrFN5O2
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1
InChIInChI=1S/C25H27BrFN5O2/c1-2-34-23-15-21-19(24(29-16-28-21)30-18-8-6-7-17(26)13-18)14-22(23)31-25(33)20(27)9-12-32-10-4-3-5-11-32/h6-9,13-16H,2-5,10-12H2,1H3,(H,31,33)(H,28,29,30)/b20-9-
InChIKeyMZBIFOXHAYCHOW-UKWGHVSLSA-N
XLogP5.81
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
CID 85471151
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
CID 59382736
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-methoxyethoxy)pyrrolidin-1-yl]but-2-enamide
CID 123770241
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide
CID 123164684
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
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
ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate
CID 22269925
ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
CID 150328696

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide (CID 71513375) is (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide is CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C(F)=C/CN1CCCCC1.
What is the InChIKey of (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
The InChIKey is MZBIFOXHAYCHOW-UKWGHVSLSA-N. The full InChI is InChI=1S/C25H27BrFN5O2/c1-2-34-23-15-21-19(24(29-16-28-21)30-18-8-6-7-17(26)13-18)14-22(23)31-25(33)20(27)9-12-32-10-4-3-5-11-32/h6-9,13-16H,2-5,10-12H2,1H3,(H,31,33)(H,28,29,30)/b20-9-.
What are the key properties of (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide?
(Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide has a molecular weight of 528.43 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 71513375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).