4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline

C34H31N7O3 — CID 159535151

IUPAC4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)C=CCN4CC(=O)OCC4(C)C)cc23)c1.c1ccc2ncncc2c1
InChIInChI=1S/C26H25N5O3.C8H6N2/c1-4-18-7-5-8-19(13-18)30-25-21-14-20(10-11-22(21)27-17-28-25)29-23(32)9-6-12-31-15-24(33)34-16-26(31,2)3;1-2-4-8-7(3-1)5-9-6-10-8/h1,5-11,13-14,17H,12,15-16H2,2-3H3,(H,29,32)(H,27,28,30);1-6H
InChIKeyMDMLZGAAQQOKKC-UHFFFAOYSA-N
MW585.67 g/mol
LogP5.12
Rot. Bonds6

About 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline

4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline (PubChem CID 159535151) has the molecular formula C34H31N7O3 and a molecular weight of 585.67 g/mol. Its IUPAC name is 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline.

Molecular Properties

Compound Name4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline
PubChem CID159535151
Molecular FormulaC34H31N7O3
Molecular Weight585.67 g/mol
Exact Mass585.25
IUPAC Name4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)C=CCN4CC(=O)OCC4(C)C)cc23)c1.c1ccc2ncncc2c1
InChIInChI=1S/C26H25N5O3.C8H6N2/c1-4-18-7-5-8-19(13-18)30-25-21-14-20(10-11-22(21)27-17-28-25)29-23(32)9-6-12-31-15-24(33)34-16-26(31,2)3;1-2-4-8-7(3-1)5-9-6-10-8/h1,5-11,13-14,17H,12,15-16H2,2-3H3,(H,29,32)(H,27,28,30);1-6H
InChIKeyMDMLZGAAQQOKKC-UHFFFAOYSA-N
XLogP5.12
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline with MolForge

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Launch Full Analysis

Related Compounds

4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 70039793
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
[(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
CID 46937853
[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium
CID 75244045
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
[(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-methanimidoyl-5-nitro-2,3-dihydro-1H-imidazol-4-yl)methyl]-dimethylazanium
CID 121400098
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline?
The IUPAC name of 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline (CID 159535151) is 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline.
What is the SMILES notation for 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline?
The canonical SMILES for 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)C=CCN4CC(=O)OCC4(C)C)cc23)c1.c1ccc2ncncc2c1.
What is the InChIKey of 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline?
The InChIKey is MDMLZGAAQQOKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3.C8H6N2/c1-4-18-7-5-8-19(13-18)30-25-21-14-20(10-11-22(21)27-17-28-25)29-23(32)9-6-12-31-15-24(33)34-16-26(31,2)3;1-2-4-8-7(3-1)5-9-6-10-8/h1,5-11,13-14,17H,12,15-16H2,2-3H3,(H,29,32)(H,27,28,30);1-6H.
What are the key properties of 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline?
4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline has a molecular weight of 585.67 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]but-2-enamide;quinazoline is sourced from PubChem (CID 159535151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).