(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide

C24H23ClFN5O2 — CID 126510532

IUPAC(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC2CC1C2
InChIInChI=1S/C24H23ClFN5O2/c1-33-22-11-20-17(24(28-13-27-20)29-15-4-5-19(26)18(25)9-15)10-21(22)30-23(32)3-2-6-31-12-14-7-16(31)8-14/h2-5,9-11,13-14,16H,6-8,12H2,1H3,(H,30,32)(H,27,28,29)/b3-2+
InChIKeyWZDBURXHTMMONV-NSCUHMNNSA-N
MW467.93 g/mol
LogP4.76
Rot. Bonds7

About (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide

(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide (PubChem CID 126510532) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
PubChem CID126510532
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC2CC1C2
InChIInChI=1S/C24H23ClFN5O2/c1-33-22-11-20-17(24(28-13-27-20)29-15-4-5-19(26)18(25)9-15)10-21(22)30-23(32)3-2-6-31-12-14-7-16(31)8-14/h2-5,9-11,13-14,16H,6-8,12H2,1H3,(H,30,32)(H,27,28,29)/b3-2+
InChIKeyWZDBURXHTMMONV-NSCUHMNNSA-N
XLogP4.76
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

4-(7-azabicyclo[4.2.0]octan-7-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 123386424
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
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride
CID 157391569
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)but-2-enamide
CID 123365106
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
CID 70039591
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 78160684
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide
CID 123295942
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide
CID 86764908
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide
CID 123361275

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide (CID 126510532) is (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC2CC1C2.
What is the InChIKey of (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The InChIKey is WZDBURXHTMMONV-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-33-22-11-20-17(24(28-13-27-20)29-15-4-5-19(26)18(25)9-15)10-21(22)30-23(32)3-2-6-31-12-14-7-16(31)8-14/h2-5,9-11,13-14,16H,6-8,12H2,1H3,(H,30,32)(H,27,28,29)/b3-2+.
What are the key properties of (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide has a molecular weight of 467.93 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 126510532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).