N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine

C25H24N6O4 — CID 118721150

IUPACN-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCn4ccnc4[N+](=O)[O-])cc23)c1
InChIInChI=1S/C25H24N6O4/c1-3-18-8-7-9-19(14-18)29-24-20-15-23(22(34-2)16-21(20)27-17-28-24)35-13-6-4-5-11-30-12-10-26-25(30)31(32)33/h1,7-10,12,14-17H,4-6,11,13H2,2H3,(H,27,28,29)
InChIKeySUUQUGFBBWLFFH-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.72
Rot. Bonds11

About N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine

N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine (PubChem CID 118721150) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
PubChem CID118721150
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC NameN-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCn4ccnc4[N+](=O)[O-])cc23)c1
InChIInChI=1S/C25H24N6O4/c1-3-18-8-7-9-19(14-18)29-24-20-15-23(22(34-2)16-21(20)27-17-28-24)35-13-6-4-5-11-30-12-10-26-25(30)31(32)33/h1,7-10,12,14-17H,4-6,11,13H2,2H3,(H,27,28,29)
InChIKeySUUQUGFBBWLFFH-UHFFFAOYSA-N
XLogP4.72
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.72
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'}

Analyze N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine (CID 118721150) is N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCn4ccnc4[N+](=O)[O-])cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?
The InChIKey is SUUQUGFBBWLFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-3-18-8-7-9-19(14-18)29-24-20-15-23(22(34-2)16-21(20)27-17-28-24)35-13-6-4-5-11-30-12-10-26-25(30)31(32)33/h1,7-10,12,14-17H,4-6,11,13H2,2H3,(H,27,28,29).
What are the key properties of N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?
N-(3-ethynylphenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine has a molecular weight of 472.51 g/mol, XLogP of 4.72, 11 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-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine is sourced from PubChem (CID 118721150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).