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

C29H30N3O7S- — CID 86640911

IUPACN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate
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)/p-1
InChIKeyXUPNDGCKDFRETL-UHFFFAOYSA-M
MW564.64 g/mol
LogP4.30
Rot. Bonds11

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

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate (PubChem CID 86640911) has the molecular formula C29H30N3O7S- and a molecular weight of 564.64 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate
PubChem CID86640911
Molecular FormulaC29H30N3O7S-
Molecular Weight564.64 g/mol
Exact Mass564.18
IUPAC NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate
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)/p-1
InChIKeyXUPNDGCKDFRETL-UHFFFAOYSA-M
XLogP4.30
TPSA131.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-methylbenzenesulfonic acid
CID 71584984
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-[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
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-[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)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate?
The IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate (CID 86640911) is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate 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-methylbenzenesulfonate?
The InChIKey is XUPNDGCKDFRETL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate?
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate has a molecular weight of 564.64 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate is sourced from PubChem (CID 86640911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).