7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one

C24H25N3O4 — CID 58172517

IUPAC7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCCCCC(=O)CO)c(OC)cc23)c1
InChIInChI=1S/C24H25N3O4/c1-3-17-8-7-9-18(12-17)27-24-20-13-22(30-2)23(14-21(20)25-16-26-24)31-11-6-4-5-10-19(29)15-28/h1,7-9,12-14,16,28H,4-6,10-11,15H2,2H3,(H,25,26,27)
InChIKeyUTZZCABMAJUQBU-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.86
Rot. Bonds11

About 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one

7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one (PubChem CID 58172517) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one.

Molecular Properties

Compound Name7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
PubChem CID58172517
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCCCCC(=O)CO)c(OC)cc23)c1
InChIInChI=1S/C24H25N3O4/c1-3-17-8-7-9-18(12-17)27-24-20-13-22(30-2)23(14-21(20)25-16-26-24)31-11-6-4-5-10-19(29)15-28/h1,7-9,12-14,16,28H,4-6,10-11,15H2,2H3,(H,25,26,27)
InChIKeyUTZZCABMAJUQBU-UHFFFAOYSA-N
XLogP3.86
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one
CID 58172574
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one
CID 148859120
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
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
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino acetate
CID 143645942
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
CID 143645935
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one?
The IUPAC name of 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one (CID 58172517) is 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one.
What is the SMILES notation for 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one?
The canonical SMILES for 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one is C#Cc1cccc(Nc2ncnc3cc(OCCCCCC(=O)CO)c(OC)cc23)c1.
What is the InChIKey of 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one?
The InChIKey is UTZZCABMAJUQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-3-17-8-7-9-18(12-17)27-24-20-13-22(30-2)23(14-21(20)25-16-26-24)31-11-6-4-5-10-19(29)15-28/h1,7-9,12-14,16,28H,4-6,10-11,15H2,2H3,(H,25,26,27).
What are the key properties of 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one?
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one has a molecular weight of 419.48 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one is sourced from PubChem (CID 58172517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).