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

C23H20N6O4 — CID 118721148

IUPACN-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCn4ccnc4[N+](=O)[O-])cc23)c1
InChIInChI=1S/C23H20N6O4/c1-3-16-6-4-7-17(12-16)27-22-18-13-21(20(32-2)14-19(18)25-15-26-22)33-11-5-9-28-10-8-24-23(28)29(30)31/h1,4,6-8,10,12-15H,5,9,11H2,2H3,(H,25,26,27)
InChIKeyNAVSDCAWPLOBEL-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.94
Rot. Bonds9

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

N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine (PubChem CID 118721148) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
PubChem CID118721148
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC NameN-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCn4ccnc4[N+](=O)[O-])cc23)c1
InChIInChI=1S/C23H20N6O4/c1-3-16-6-4-7-17(12-16)27-22-18-13-21(20(32-2)14-19(18)25-15-26-22)33-11-5-9-28-10-8-24-23(28)29(30)31/h1,4,6-8,10,12-15H,5,9,11H2,2H3,(H,25,26,27)
InChIKeyNAVSDCAWPLOBEL-UHFFFAOYSA-N
XLogP3.94
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine
CID 118724348
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
CID 118724342
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 71617440
7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 71616032
N-(3-ethynylphenyl)-7-(2-imidazol-1-ylethoxy)-6-(2-methoxyethoxy)quinazolin-4-amine
CID 18925101
7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
CID 158470412
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
6-[3-(3-ethyl-5-methylmorpholin-4-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine
CID 71617441
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine (CID 118721148) is N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCn4ccnc4[N+](=O)[O-])cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is NAVSDCAWPLOBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-3-16-6-4-7-17(12-16)27-22-18-13-21(20(32-2)14-19(18)25-15-26-22)33-11-5-9-28-10-8-24-23(28)29(30)31/h1,4,6-8,10,12-15H,5,9,11H2,2H3,(H,25,26,27).
What are the key properties of N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine?
N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 444.45 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 118721148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).