2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride

C23H24BrClN2O4 — CID 175765223

IUPAC2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2cc(Br)nc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChIInChI=1S/C23H23BrN2O4.ClH/c1-4-16-6-5-7-17(12-16)25-20-15-23(24)26-19-14-22(30-11-9-28-3)21(13-18(19)20)29-10-8-27-2;/h1,5-7,12-15H,8-11H2,2-3H3,(H,25,26);1H
InChIKeyCRYUUYYNNMFNKC-UHFFFAOYSA-N
MW507.81 g/mol
LogP5.19
Rot. Bonds10

About 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride

2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride (PubChem CID 175765223) has the molecular formula C23H24BrClN2O4 and a molecular weight of 507.81 g/mol. Its IUPAC name is 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride
PubChem CID175765223
Molecular FormulaC23H24BrClN2O4
Molecular Weight507.81 g/mol
Exact Mass506.06
IUPAC Name2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2cc(Br)nc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChIInChI=1S/C23H23BrN2O4.ClH/c1-4-16-6-5-7-17(12-16)25-20-15-23(24)26-19-14-22(30-11-9-28-3)21(13-18(19)20)29-10-8-27-2;/h1,5-7,12-15H,8-11H2,2-3H3,(H,25,26);1H
InChIKeyCRYUUYYNNMFNKC-UHFFFAOYSA-N
XLogP5.19
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.81
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
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
4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline
CID 141376720

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride?
The IUPAC name of 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride (CID 175765223) is 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride.
What is the SMILES notation for 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride?
The canonical SMILES for 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride is C#Cc1cccc(Nc2cc(Br)nc3cc(OCCOC)c(OCCOC)cc23)c1.Cl.
What is the InChIKey of 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride?
The InChIKey is CRYUUYYNNMFNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4.ClH/c1-4-16-6-5-7-17(12-16)25-20-15-23(24)26-19-14-22(30-11-9-28-3)21(13-18(19)20)29-10-8-27-2;/h1,5-7,12-15H,8-11H2,2-3H3,(H,25,26);1H.
What are the key properties of 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride?
2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride has a molecular weight of 507.81 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 175765223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).