N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine

C22H23N3O4 — CID 71296112

IUPACN-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(COCOC)cc23)c1
InChIInChI=1S/C22H23N3O4/c1-4-16-6-5-7-18(10-16)25-22-19-11-17(13-28-15-27-3)21(29-9-8-26-2)12-20(19)23-14-24-22/h1,5-7,10-12,14H,8-9,13,15H2,2-3H3,(H,23,24,25)
InChIKeyVSUJYBBGBYMRLH-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.50
Rot. Bonds10

About N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine

N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine (PubChem CID 71296112) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine
PubChem CID71296112
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(COCOC)cc23)c1
InChIInChI=1S/C22H23N3O4/c1-4-16-6-5-7-18(10-16)25-22-19-11-17(13-28-15-27-3)21(29-9-8-26-2)12-20(19)23-14-24-22/h1,5-7,10-12,14H,8-9,13,15H2,2-3H3,(H,23,24,25)
InChIKeyVSUJYBBGBYMRLH-UHFFFAOYSA-N
XLogP3.50
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
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
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
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
N-(3-ethynylphenyl)-7-(2-imidazol-1-ylethoxy)-6-(2-methoxyethoxy)quinazolin-4-amine
CID 18925101
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine (CID 71296112) is N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(COCOC)cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine?
The InChIKey is VSUJYBBGBYMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-16-6-5-7-18(10-16)25-22-19-11-17(13-28-15-27-3)21(29-9-8-26-2)12-20(19)23-14-24-22/h1,5-7,10-12,14H,8-9,13,15H2,2-3H3,(H,23,24,25).
What are the key properties of N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine?
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine has a molecular weight of 393.44 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine is sourced from PubChem (CID 71296112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).