N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine

C24H21ClN8O4 — CID 162431884

IUPACN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine
SMILESCN(C)CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C24H21ClN8O4/c1-31(2)7-8-36-22-12-19-17(11-20(22)33(34)35)24(28-13-26-19)30-15-3-4-21(18(25)9-15)37-16-5-6-32-23(10-16)27-14-29-32/h3-6,9-14H,7-8H2,1-2H3,(H,26,28,30)
InChIKeyJYYZAWQZVCUPRO-UHFFFAOYSA-N
MW520.94 g/mol
LogP4.71
Rot. Bonds9

About N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine (PubChem CID 162431884) has the molecular formula C24H21ClN8O4 and a molecular weight of 520.94 g/mol. Its IUPAC name is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine
PubChem CID162431884
Molecular FormulaC24H21ClN8O4
Molecular Weight520.94 g/mol
Exact Mass520.14
IUPAC NameN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine
SMILESCN(C)CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C24H21ClN8O4/c1-31(2)7-8-36-22-12-19-17(11-20(22)33(34)35)24(28-13-26-19)30-15-3-4-21(18(25)9-15)37-16-5-6-32-23(10-16)27-14-29-32/h3-6,9-14H,7-8H2,1-2H3,(H,26,28,30)
InChIKeyJYYZAWQZVCUPRO-UHFFFAOYSA-N
XLogP4.71
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 162432015
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-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane
CID 162431802
6-(azetidin-3-yloxy)-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-ethoxyquinazolin-4-amine
CID 157047015
6-(azetidin-3-yloxy)-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
CID 157046929
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-fluoroquinazolin-4-amine
CID 91758367
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
4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927668
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
CID 10624089
2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl acetate
CID 16752578
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-4-amine
CID 118900283

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine (CID 162431884) is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine is CN(C)CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2cc1[N+](=O)[O-].
What is the InChIKey of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine?
The InChIKey is JYYZAWQZVCUPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O4/c1-31(2)7-8-36-22-12-19-17(11-20(22)33(34)35)24(28-13-26-19)30-15-3-4-21(18(25)9-15)37-16-5-6-32-23(10-16)27-14-29-32/h3-6,9-14H,7-8H2,1-2H3,(H,26,28,30).
What are the key properties of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine?
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine has a molecular weight of 520.94 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 162431884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).