6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine

C22H19F4N3O4 — CID 122446160

IUPAC6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC(F)F)c(OCCOC(F)F)cc23)c1
InChIInChI=1S/C22H19F4N3O4/c1-2-14-4-3-5-15(10-14)29-20-16-11-18(30-6-8-32-21(23)24)19(12-17(16)27-13-28-20)31-7-9-33-22(25)26/h1,3-5,10-13,21-22H,6-9H2,(H,27,28,29)
InChIKeyVATGIYDOHRBFMD-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.59
Rot. Bonds12

About 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine

6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine (PubChem CID 122446160) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
PubChem CID122446160
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Name6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC(F)F)c(OCCOC(F)F)cc23)c1
InChIInChI=1S/C22H19F4N3O4/c1-2-14-4-3-5-15(10-14)29-20-16-11-18(30-6-8-32-21(23)24)19(12-17(16)27-13-28-20)31-7-9-33-22(25)26/h1,3-5,10-13,21-22H,6-9H2,(H,27,28,29)
InChIKeyVATGIYDOHRBFMD-UHFFFAOYSA-N
XLogP4.59
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.59
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'}

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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
N-(3-chlorophenyl)-6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-amine
CID 122485483
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
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723
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 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine?
The IUPAC name of 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine (CID 122446160) is 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine.
What is the SMILES notation for 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine?
The canonical SMILES for 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCOC(F)F)c(OCCOC(F)F)cc23)c1.
What is the InChIKey of 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine?
The InChIKey is VATGIYDOHRBFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-2-14-4-3-5-15(10-14)29-20-16-11-18(30-6-8-32-21(23)24)19(12-17(16)27-13-28-20)31-7-9-33-22(25)26/h1,3-5,10-13,21-22H,6-9H2,(H,27,28,29).
What are the key properties of 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine?
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine has a molecular weight of 465.40 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine is sourced from PubChem (CID 122446160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).