8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one

C28H29N5O2 — CID 143782923

IUPAC8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(-c4cnc(CCCCCC(=O)CC)[nH]4)cc23)c1
InChIInChI=1S/C28H29N5O2/c1-4-19-10-9-11-20(14-19)32-28-23-15-22(26(35-3)16-24(23)30-18-31-28)25-17-29-27(33-25)13-8-6-7-12-21(34)5-2/h1,9-11,14-18H,5-8,12-13H2,2-3H3,(H,29,33)(H,30,31,32)
InChIKeyNIIJXOMEOZTZEM-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.84
Rot. Bonds11

About 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one

8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one (PubChem CID 143782923) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one.

Molecular Properties

Compound Name8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one
PubChem CID143782923
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(-c4cnc(CCCCCC(=O)CC)[nH]4)cc23)c1
InChIInChI=1S/C28H29N5O2/c1-4-19-10-9-11-20(14-19)32-28-23-15-22(26(35-3)16-24(23)30-18-31-28)25-17-29-27(33-25)13-8-6-7-12-21(34)5-2/h1,9-11,14-18H,5-8,12-13H2,2-3H3,(H,29,33)(H,30,31,32)
InChIKeyNIIJXOMEOZTZEM-UHFFFAOYSA-N
XLogP5.84
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one with MolForge

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Related Compounds

9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one
CID 143782824
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893
5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one
CID 58172574
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
CID 143645935
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
CID 159447068

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one?
The IUPAC name of 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one (CID 143782923) is 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one.
What is the SMILES notation for 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one?
The canonical SMILES for 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one is C#Cc1cccc(Nc2ncnc3cc(OC)c(-c4cnc(CCCCCC(=O)CC)[nH]4)cc23)c1.
What is the InChIKey of 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one?
The InChIKey is NIIJXOMEOZTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-4-19-10-9-11-20(14-19)32-28-23-15-22(26(35-3)16-24(23)30-18-31-28)25-17-29-27(33-25)13-8-6-7-12-21(34)5-2/h1,9-11,14-18H,5-8,12-13H2,2-3H3,(H,29,33)(H,30,31,32).
What are the key properties of 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one?
8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one has a molecular weight of 467.57 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one is sourced from PubChem (CID 143782923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).