2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol

C26H29N3O5 — CID 164682427

IUPAC2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol
SMILESC=CC(C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1)CO
InChIInChI=1S/C26H29N3O5/c1-4-19(17-30)8-9-20-6-5-7-21(14-20)29-26-22-15-24(33-12-10-31-2)25(34-13-11-32-3)16-23(22)27-18-28-26/h4-7,14-16,18-19,30H,1,10-13,17H2,2-3H3,(H,27,28,29)
InChIKeyGHRDKFMSAKIASF-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.57
Rot. Bonds12

About 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol

2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol (PubChem CID 164682427) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol.

Molecular Properties

Compound Name2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol
PubChem CID164682427
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol
SMILESC=CC(C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1)CO
InChIInChI=1S/C26H29N3O5/c1-4-19(17-30)8-9-20-6-5-7-21(14-20)29-26-22-15-24(33-12-10-31-2)25(34-13-11-32-3)16-23(22)27-18-28-26/h4-7,14-16,18-19,30H,1,10-13,17H2,2-3H3,(H,27,28,29)
InChIKeyGHRDKFMSAKIASF-UHFFFAOYSA-N
XLogP3.57
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 71183994
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
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
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
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723
N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
CID 142379522

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol?
The IUPAC name of 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol (CID 164682427) is 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol.
What is the SMILES notation for 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol?
The canonical SMILES for 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol is C=CC(C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1)CO.
What is the InChIKey of 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol?
The InChIKey is GHRDKFMSAKIASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-4-19(17-30)8-9-20-6-5-7-21(14-20)29-26-22-15-24(33-12-10-31-2)25(34-13-11-32-3)16-23(22)27-18-28-26/h4-7,14-16,18-19,30H,1,10-13,17H2,2-3H3,(H,27,28,29).
What are the key properties of 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol?
2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol has a molecular weight of 463.53 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol is sourced from PubChem (CID 164682427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).