2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate

C22H21N3O5 — CID 175022699

IUPAC2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC=O)cc23)c1
InChIInChI=1S/C22H21N3O5/c1-3-16-5-4-6-17(11-16)25-22-18-12-20(30-10-8-28-15-26)21(29-9-7-27-2)13-19(18)23-14-24-22/h1,4-6,11-15H,7-10H2,2H3,(H,23,24,25)
InChIKeyIOSZTCXBEITVJU-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.93
Rot. Bonds11

About 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate

2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate (PubChem CID 175022699) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate.

Molecular Properties

Compound Name2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
PubChem CID175022699
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC=O)cc23)c1
InChIInChI=1S/C22H21N3O5/c1-3-16-5-4-6-17(11-16)25-22-18-12-20(30-10-8-28-15-26)21(29-9-7-27-2)13-19(18)23-14-24-22/h1,4-6,11-15H,7-10H2,2H3,(H,23,24,25)
InChIKeyIOSZTCXBEITVJU-UHFFFAOYSA-N
XLogP2.93
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
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
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate
CID 86640911
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid
CID 71584984

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate?
The IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate (CID 175022699) is 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate.
What is the SMILES notation for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate?
The canonical SMILES for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC=O)cc23)c1.
What is the InChIKey of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate?
The InChIKey is IOSZTCXBEITVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-16-5-4-6-17(11-16)25-22-18-12-20(30-10-8-28-15-26)21(29-9-7-27-2)13-19(18)23-14-24-22/h1,4-6,11-15H,7-10H2,2H3,(H,23,24,25).
What are the key properties of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate?
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate has a molecular weight of 407.43 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate is sourced from PubChem (CID 175022699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).