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

C22H20BrN5O2 — CID 5328961

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide
SMILESO=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H20BrN5O2/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/h1,3-4,6-7,13-15H,8-12H2,(H,26,29)(H,24,25,27)
InChIKeyGGHZBUPPNLNXED-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.41
Rot. Bonds4

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

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide (PubChem CID 5328961) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide
PubChem CID5328961
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide
SMILESO=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H20BrN5O2/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/h1,3-4,6-7,13-15H,8-12H2,(H,26,29)(H,24,25,27)
InChIKeyGGHZBUPPNLNXED-UHFFFAOYSA-N
XLogP3.41
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
CID 2776
Pd 168393
CID 4708
(2E)-N-(4-((3-bromophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 5328969
PD 174265
CID 4709
4-[(3-Bromophenyl)amino]6-[(3-morpholinopropyl)amino]pyrido[3,4-d]pyrimidine
CID 5328361
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
4-N-(3-bromophenyl)-6-N-methylquinazoline-4,6-diamine
CID 5328203
Pyrido[4,3-d]pyrimidine deriv. 3t
CID 5328314
4-N-(3-bromophenyl)-6-N-[2-(morpholin-4-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328360

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide (CID 5328961) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide is O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide?
The InChIKey is GGHZBUPPNLNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/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/h1,3-4,6-7,13-15H,8-12H2,(H,26,29)(H,24,25,27).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide has a molecular weight of 466.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-morpholin-4-ylbut-2-ynamide is sourced from PubChem (CID 5328961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).