ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine

C26H33N3O3 — CID 154677880

IUPACethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCC(C)C)cc23)c1.CC
InChIInChI=1S/C24H27N3O3.C2H6/c1-5-18-7-6-8-19(13-18)27-24-20-14-22(29-10-9-17(2)3)23(30-12-11-28-4)15-21(20)25-16-26-24;1-2/h1,6-8,13-17H,9-12H2,2-4H3,(H,25,26,27);1-2H3
InChIKeyLPDSJDLVEWGWTM-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.83
Rot. Bonds10

About ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine

ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine (PubChem CID 154677880) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine.

Molecular Properties

Compound Nameethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
PubChem CID154677880
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nameethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCC(C)C)cc23)c1.CC
InChIInChI=1S/C24H27N3O3.C2H6/c1-5-18-7-6-8-19(13-18)27-24-20-14-22(29-10-9-17(2)3)23(30-12-11-28-4)15-21(20)25-16-26-24;1-2/h1,6-8,13-17H,9-12H2,2-4H3,(H,25,26,27);1-2H3
InChIKeyLPDSJDLVEWGWTM-UHFFFAOYSA-N
XLogP5.83
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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
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
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate
CID 86640911
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine
CID 71296112
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
CID 122446160

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine?
The IUPAC name of ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine (CID 154677880) is ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine.
What is the SMILES notation for ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine?
The canonical SMILES for ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCC(C)C)cc23)c1.CC.
What is the InChIKey of ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine?
The InChIKey is LPDSJDLVEWGWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.C2H6/c1-5-18-7-6-8-19(13-18)27-24-20-14-22(29-10-9-17(2)3)23(30-12-11-28-4)15-21(20)25-16-26-24;1-2/h1,6-8,13-17H,9-12H2,2-4H3,(H,25,26,27);1-2H3.
What are the key properties of ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine?
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine has a molecular weight of 435.57 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine is sourced from PubChem (CID 154677880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).