N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine

C24H22N6O5 — CID 118724348

IUPACN-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIInChI=1S/C24H22N6O5/c1-3-17-5-4-6-18(13-17)28-23-19-14-21(33-2)22(15-20(19)26-16-27-23)35-12-11-34-10-9-29-8-7-25-24(29)30(31)32/h1,4-8,13-16H,9-12H2,2H3,(H,26,27,28)
InChIKeyXRVDBHKTILUKOO-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.56
Rot. Bonds11

About N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine

N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine (PubChem CID 118724348) has the molecular formula C24H22N6O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine
PubChem CID118724348
Molecular FormulaC24H22N6O5
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC NameN-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIInChI=1S/C24H22N6O5/c1-3-17-5-4-6-18(13-17)28-23-19-14-21(33-2)22(15-20(19)26-16-27-23)35-12-11-34-10-9-29-8-7-25-24(29)30(31)32/h1,4-8,13-16H,9-12H2,2H3,(H,26,27,28)
InChIKeyXRVDBHKTILUKOO-UHFFFAOYSA-N
XLogP3.56
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
CID 118721148
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
CID 118724342
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-(3-ethynylphenyl)-7-(2-imidazol-1-ylethoxy)-6-(2-methoxyethoxy)quinazolin-4-amine
CID 18925101
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
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
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)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
CID 158470412

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine (CID 118724348) is N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCOCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine?
The InChIKey is XRVDBHKTILUKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O5/c1-3-17-5-4-6-18(13-17)28-23-19-14-21(33-2)22(15-20(19)26-16-27-23)35-12-11-34-10-9-29-8-7-25-24(29)30(31)32/h1,4-8,13-16H,9-12H2,2H3,(H,26,27,28).
What are the key properties of N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine?
N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine has a molecular weight of 474.48 g/mol, XLogP of 3.56, 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-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine is sourced from PubChem (CID 118724348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).