3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol

C22H23N3O5 — CID 177371613

IUPAC3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol
SMILESC#Cc1cc(O)cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIInChI=1S/C22H23N3O5/c1-4-15-9-16(11-17(26)10-15)25-22-18-12-20(29-7-5-27-2)21(30-8-6-28-3)13-19(18)23-14-24-22/h1,9-14,26H,5-8H2,2-3H3,(H,23,24,25)
InChIKeyJKSQYZRONXUCGD-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.11
Rot. Bonds10

About 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol

3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol (PubChem CID 177371613) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol.

Molecular Properties

Compound Name3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol
PubChem CID177371613
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol
SMILESC#Cc1cc(O)cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIInChI=1S/C22H23N3O5/c1-4-15-9-16(11-17(26)10-15)25-22-18-12-20(29-7-5-27-2)21(30-8-6-28-3)13-19(18)23-14-24-22/h1,9-14,26H,5-8H2,2-3H3,(H,23,24,25)
InChIKeyJKSQYZRONXUCGD-UHFFFAOYSA-N
XLogP3.11
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
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
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
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
6-(2-ethoxyethoxy)-N-(4-ethynylphenyl)-7-(2-methoxyethoxy)quinazolin-4-amine
CID 143713379
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
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 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol?
The IUPAC name of 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol (CID 177371613) is 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol.
What is the SMILES notation for 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol?
The canonical SMILES for 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol is C#Cc1cc(O)cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.
What is the InChIKey of 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol?
The InChIKey is JKSQYZRONXUCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-15-9-16(11-17(26)10-15)25-22-18-12-20(29-7-5-27-2)21(30-8-6-28-3)13-19(18)23-14-24-22/h1,9-14,26H,5-8H2,2-3H3,(H,23,24,25).
What are the key properties of 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol?
3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol has a molecular weight of 409.44 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-5-ethynylphenol is sourced from PubChem (CID 177371613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).