N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid

C29H31N3O7S — CID 71584984

IUPACN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H23N3O4.C7H8O3S/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-6-2-4-7(5-3-6)11(8,9)10/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);2-5H,1H3,(H,8,9,10)
InChIKeyXUPNDGCKDFRETL-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.65
Rot. Bonds11

About N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid (PubChem CID 71584984) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid
PubChem CID71584984
Molecular FormulaC29H31N3O7S
Molecular Weight565.65 g/mol
Exact Mass565.19
IUPAC NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H23N3O4.C7H8O3S/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-6-2-4-7(5-3-6)11(8,9)10/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);2-5H,1H3,(H,8,9,10)
InChIKeyXUPNDGCKDFRETL-UHFFFAOYSA-N
XLogP4.65
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate
CID 86640911
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
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
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-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
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
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid?
The IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid (CID 71584984) is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid?
The InChIKey is XUPNDGCKDFRETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.C7H8O3S/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-6-2-4-7(5-3-6)11(8,9)10/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);2-5H,1H3,(H,8,9,10).
What are the key properties of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid?
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid has a molecular weight of 565.65 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71584984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).