N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine

C21H14FN7O3 — CID 162431830

IUPACN-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)c(F)cc1Oc1ccn2ncnc2c1
InChIInChI=1S/C21H14FN7O3/c1-12-6-18(27-21-15-7-13(29(30)31)2-3-17(15)23-10-25-21)16(22)9-19(12)32-14-4-5-28-20(8-14)24-11-26-28/h2-11H,1H3,(H,23,25,27)
InChIKeyVATPRIPWNGQTGE-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.56
Rot. Bonds5

About N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine

N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine (PubChem CID 162431830) has the molecular formula C21H14FN7O3 and a molecular weight of 431.39 g/mol. Its IUPAC name is N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
PubChem CID162431830
Molecular FormulaC21H14FN7O3
Molecular Weight431.39 g/mol
Exact Mass431.11
IUPAC NameN-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)c(F)cc1Oc1ccn2ncnc2c1
InChIInChI=1S/C21H14FN7O3/c1-12-6-18(27-21-15-7-13(29(30)31)2-3-17(15)23-10-25-21)16(22)9-19(12)32-14-4-5-28-20(8-14)24-11-26-28/h2-11H,1H3,(H,23,25,27)
InChIKeyVATPRIPWNGQTGE-UHFFFAOYSA-N
XLogP4.56
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(dimethylamino)ethoxy]-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 162431857
N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431691
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane
CID 162431802
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166544037
7-methoxy-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 169230622
N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide
CID 162431604
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323
7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 162432015
5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 169230686
1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
CID 166543982
1-[3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 166543917
N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 135066898

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine?
The IUPAC name of N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine (CID 162431830) is N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine?
The canonical SMILES for N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine is Cc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)c(F)cc1Oc1ccn2ncnc2c1.
What is the InChIKey of N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine?
The InChIKey is VATPRIPWNGQTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN7O3/c1-12-6-18(27-21-15-7-13(29(30)31)2-3-17(15)23-10-25-21)16(22)9-19(12)32-14-4-5-28-20(8-14)24-11-26-28/h2-11H,1H3,(H,23,25,27).
What are the key properties of N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine?
N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine has a molecular weight of 431.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 162431830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).