7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate

C28H34N4O5 — CID 143645935

IUPAC7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC=O)cc23)c1.CCC(=O)ONC
InChIInChI=1S/C24H25N3O3.C4H9NO2/c1-3-18-10-9-11-19(14-18)27-24-20-15-23(30-13-8-6-4-5-7-12-28)22(29-2)16-21(20)25-17-26-24;1-3-4(6)7-5-2/h1,9-12,14-17H,4-8,13H2,2H3,(H,25,26,27);5H,3H2,1-2H3
InChIKeyFFMDLVIUQMCWED-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.97
Rot. Bonds13

About 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate

7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate (PubChem CID 143645935) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate.

Molecular Properties

Compound Name7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
PubChem CID143645935
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC=O)cc23)c1.CCC(=O)ONC
InChIInChI=1S/C24H25N3O3.C4H9NO2/c1-3-18-10-9-11-19(14-18)27-24-20-15-23(30-13-8-6-4-5-7-12-28)22(29-2)16-21(20)25-17-26-24;1-3-4(6)7-5-2/h1,9-12,14-17H,4-8,13H2,2H3,(H,25,26,27);5H,3H2,1-2H3
InChIKeyFFMDLVIUQMCWED-UHFFFAOYSA-N
XLogP4.97
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino acetate
CID 143645942
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate?
The IUPAC name of 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate (CID 143645935) is 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate.
What is the SMILES notation for 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate?
The canonical SMILES for 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC=O)cc23)c1.CCC(=O)ONC.
What is the InChIKey of 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate?
The InChIKey is FFMDLVIUQMCWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C4H9NO2/c1-3-18-10-9-11-19(14-18)27-24-20-15-23(30-13-8-6-4-5-7-12-28)22(29-2)16-21(20)25-17-26-24;1-3-4(6)7-5-2/h1,9-12,14-17H,4-8,13H2,2H3,(H,25,26,27);5H,3H2,1-2H3.
What are the key properties of 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate?
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate has a molecular weight of 506.60 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate is sourced from PubChem (CID 143645935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).