N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

C22H22FN3O4 — CID 71183994

IUPACN-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1cc2ncnc(Nc3cccc(C#CF)c3)c2cc1OCCOC
InChIInChI=1S/C22H22FN3O4/c1-27-8-10-29-20-13-18-19(14-21(20)30-11-9-28-2)24-15-25-22(18)26-17-5-3-4-16(12-17)6-7-23/h3-5,12-15H,8-11H2,1-2H3,(H,24,25,26)
InChIKeySEERVXLUBKPEMR-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.70
Rot. Bonds10

About N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (PubChem CID 71183994) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
PubChem CID71183994
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1cc2ncnc(Nc3cccc(C#CF)c3)c2cc1OCCOC
InChIInChI=1S/C22H22FN3O4/c1-27-8-10-29-20-13-18-19(14-21(20)30-11-9-28-2)24-15-25-22(18)26-17-5-3-4-16(12-17)6-7-23/h3-5,12-15H,8-11H2,1-2H3,(H,24,25,26)
InChIKeySEERVXLUBKPEMR-UHFFFAOYSA-N
XLogP3.70
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 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-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
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
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
2-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]but-3-en-1-ol
CID 164682427
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
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
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 N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The IUPAC name of N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (CID 71183994) is N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.
What is the SMILES notation for N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The canonical SMILES for N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is COCCOc1cc2ncnc(Nc3cccc(C#CF)c3)c2cc1OCCOC.
What is the InChIKey of N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The InChIKey is SEERVXLUBKPEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-27-8-10-29-20-13-18-19(14-21(20)30-11-9-28-2)24-15-25-22(18)26-17-5-3-4-16(12-17)6-7-23/h3-5,12-15H,8-11H2,1-2H3,(H,24,25,26).
What are the key properties of N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine has a molecular weight of 411.43 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is sourced from PubChem (CID 71183994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).