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

C22H22BrN5OS — CID 5328974

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5OS/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+
InChIKeyWFWOGZGJIURUFA-GORDUTHDSA-N
MW484.42 g/mol
LogP4.68
Rot. Bonds6

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

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide (PubChem CID 5328974) has the molecular formula C22H22BrN5OS and a molecular weight of 484.42 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide
PubChem CID5328974
Molecular FormulaC22H22BrN5OS
Molecular Weight484.42 g/mol
Exact Mass483.07
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5OS/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+
InChIKeyWFWOGZGJIURUFA-GORDUTHDSA-N
XLogP4.68
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.68
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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Related Compounds

Pd 168393
CID 4708
N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
CID 2776
(2E)-N-(4-((3-bromophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 5328969
N-(4-m-Tolylamino-quinazolin-6-yl)-acrylamide
CID 9995195
N-(4-Phenylamino-quinazolin-6-YL)-acrylamide
CID 10401956
PD 174265
CID 4709
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-[methyl(prop-2-en-1-yl)amino]but-2-ynamide
CID 5328959
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-enamide
CID 5328982
6-Substituted 4-Anilinoquinazoline 18
CID 5329079
6-Substituted 4-Anilinoquinazoline 25
CID 5329086
4-N-(3-bromophenyl)-6-N-methylquinazoline-4,6-diamine
CID 5328203

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide (CID 5328974) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide is O=C(/C=C/CN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide?
The InChIKey is WFWOGZGJIURUFA-GORDUTHDSA-N. The full InChI is InChI=1S/C22H22BrN5OS/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-thiomorpholin-4-ylbut-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-enamide has a molecular weight of 484.42 g/mol, XLogP of 4.68, 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-thiomorpholin-4-ylbut-2-enamide is sourced from PubChem (CID 5328974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).