2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide

C24H26BrN5O2 — CID 69083266

IUPAC2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCOCC1)c1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIInChI=1S/C24H26BrN5O2/c1-17(24(31)26-8-3-9-30-10-12-32-13-11-30)18-6-7-21-22(14-18)27-16-28-23(21)29-20-5-2-4-19(25)15-20/h2,4-7,14-16H,1,3,8-13H2,(H,26,31)(H,27,28,29)
InChIKeyGIKGWVQEVVVODS-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.99
Rot. Bonds8

About 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide

2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 69083266) has the molecular formula C24H26BrN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID69083266
Molecular FormulaC24H26BrN5O2
Molecular Weight496.41 g/mol
Exact Mass495.13
IUPAC Name2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCOCC1)c1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIInChI=1S/C24H26BrN5O2/c1-17(24(31)26-8-3-9-30-10-12-32-13-11-30)18-6-7-21-22(14-18)27-16-28-23(21)29-20-5-2-4-19(25)15-20/h2,4-7,14-16H,1,3,8-13H2,(H,26,31)(H,27,28,29)
InChIKeyGIKGWVQEVVVODS-UHFFFAOYSA-N
XLogP3.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-bromophenyl)-6-N-(2-morpholin-4-ylethyldiazenyl)quinazoline-4,6-diamine
CID 10276061
N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide
CID 18176145
tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382748
4-N-(3-methylphenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10834412
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731
(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 6076999
ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
CID 22269897
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
4-(3-hydroxyanilino)quinazoline-7-carboxylic acid;hydrochloride
CID 20982572
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
methyl 4-[3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1-methylpiperazine-2-carboxylate
CID 54428311

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide (CID 69083266) is 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide is C=C(C(=O)NCCCN1CCOCC1)c1ccc2c(Nc3cccc(Br)c3)ncnc2c1.
What is the InChIKey of 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is GIKGWVQEVVVODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O2/c1-17(24(31)26-8-3-9-30-10-12-32-13-11-30)18-6-7-21-22(14-18)27-16-28-23(21)29-20-5-2-4-19(25)15-20/h2,4-7,14-16H,1,3,8-13H2,(H,26,31)(H,27,28,29).
What are the key properties of 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 496.41 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromoanilino)quinazolin-7-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 69083266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).