(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide

C21H17BrN6O — CID 5328980

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide
SMILESO=C(/C=C/Cn1cccn1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H17BrN6O/c22-15-4-1-5-16(12-15)27-21-18-13-17(7-8-19(18)23-14-24-21)26-20(29)6-2-10-28-11-3-9-25-28/h1-9,11-14H,10H2,(H,26,29)(H,23,24,27)/b6-2+
InChIKeyUOQUXSNSYHWJQN-QHHAFSJGSA-N
MW449.31 g/mol
LogP4.53
Rot. Bonds6

About (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide (PubChem CID 5328980) has the molecular formula C21H17BrN6O and a molecular weight of 449.31 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide
PubChem CID5328980
Molecular FormulaC21H17BrN6O
Molecular Weight449.31 g/mol
Exact Mass448.06
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide
SMILESO=C(/C=C/Cn1cccn1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H17BrN6O/c22-15-4-1-5-16(12-15)27-21-18-13-17(7-8-19(18)23-14-24-21)26-20(29)6-2-10-28-11-3-9-25-28/h1-9,11-14H,10H2,(H,26,29)(H,23,24,27)/b6-2+
InChIKeyUOQUXSNSYHWJQN-QHHAFSJGSA-N
XLogP4.53
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.53
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
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-(3-bromophenyl)-1H-pyrazolo[3,4-g]quinazolin-8-amine
CID 5328241
PD 174265
CID 4709
N-(3-bromophenyl)-1-methyl-1H-pyrazolo[4,3-g]quinazolin-5-amine
CID 5328280
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
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide
CID 5328976
7-Acetamido-4-[(3-bromophenyl)amino]quinazoline
CID 5328207

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide (CID 5328980) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide is O=C(/C=C/Cn1cccn1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide?
The InChIKey is UOQUXSNSYHWJQN-QHHAFSJGSA-N. The full InChI is InChI=1S/C21H17BrN6O/c22-15-4-1-5-16(12-15)27-21-18-13-17(7-8-19(18)23-14-24-21)26-20(29)6-2-10-28-11-3-9-25-28/h1-9,11-14H,10H2,(H,26,29)(H,23,24,27)/b6-2+.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-pyrazol-1-ylbut-2-enamide has a molecular weight of 449.31 g/mol, XLogP of 4.53, 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-pyrazol-1-ylbut-2-enamide is sourced from PubChem (CID 5328980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).