(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

C22H22BrN5O2 — CID 5328973

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O2/c23-16-3-1-4-17(13-16)27-22-19-14-18(6-7-20(19)24-15-25-22)26-21(29)5-2-8-28-9-11-30-12-10-28/h1-7,13-15H,8-12H2,(H,26,29)(H,24,25,27)/b5-2+
InChIKeyOWNBJKMTBSDGLB-GORDUTHDSA-N
MW468.36 g/mol
LogP3.96
Rot. Bonds6

About (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 5328973) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
PubChem CID5328973
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O2/c23-16-3-1-4-17(13-16)27-22-19-14-18(6-7-20(19)24-15-25-22)26-21(29)5-2-8-28-9-11-30-12-10-28/h1-7,13-15H,8-12H2,(H,26,29)(H,24,25,27)/b5-2+
InChIKeyOWNBJKMTBSDGLB-GORDUTHDSA-N
XLogP3.96
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (CID 5328973) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is O=C(/C=C/CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is OWNBJKMTBSDGLB-GORDUTHDSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c23-16-3-1-4-17(13-16)27-22-19-14-18(6-7-20(19)24-15-25-22)26-21(29)5-2-8-28-9-11-30-12-10-28/h1-7,13-15H,8-12H2,(H,26,29)(H,24,25,27)/b5-2+.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 468.36 g/mol, XLogP of 3.96, 6 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)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 5328973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).