N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine

C25H22F3N7O — CID 68169546

IUPACN-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine
SMILESCN(C)CCOC1=CC=C(C=C1)NC2=C3C=CN=CC3=C4C=CC=C(C4=N2)C5=NNC(=N5)C(F)(F)F
InChIInChI=1S/C25H22F3N7O/c1-35(2)12-13-36-16-8-6-15(7-9-16)30-22-18-10-11-29-14-20(18)17-4-3-5-19(21(17)31-22)23-32-24(34-33-23)25(26,27)28/h3-11,14H,12-13H2,1-2H3,(H,30,31)(H,32,33,34)
InChIKeyWJHXBJTVBKMUSP-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.90
Rot. Bonds7

About N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine

N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine (PubChem CID 68169546) has the molecular formula C25H22F3N7O and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine
PubChem CID68169546
Molecular FormulaC25H22F3N7O
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC NameN-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine
SMILESCN(C)CCOC1=CC=C(C=C1)NC2=C3C=CN=CC3=C4C=CC=C(C4=N2)C5=NNC(=N5)C(F)(F)F
InChIInChI=1S/C25H22F3N7O/c1-35(2)12-13-36-16-8-6-15(7-9-16)30-22-18-10-11-29-14-20(18)17-4-3-5-19(21(17)31-22)23-32-24(34-33-23)25(26,27)28/h3-11,14H,12-13H2,1-2H3,(H,30,31)(H,32,33,34)
InChIKeyWJHXBJTVBKMUSP-UHFFFAOYSA-N
XLogP4.90
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity706

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
Pyrazole, 16
CID 11567059
4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
6-methoxy-3,8-dimethyl-N-(pyridin-4-ylmethyl)-2H-pyrazolo[3,4-b]quinolin-4-amine
CID 57390415
4-[fluoro(pyridin-4-yl)methyl]-6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinoline
CID 57403377
6-(2,4-difluorophenoxy)-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 11610032
2-{4-[3-(1H-Tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinazoline
CID 14650371
6-(2,6-Difluorophenoxy)-N-(1-methyl-pyrazol-3-yl)-quinazolin-4-yl-amine
CID 23160266
6-(3-fluoropyridin-2-yloxy)-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 23160287
1-(6-Fluoroquinazolin-4-yl)-n3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1h-1,2,4-triazole-3,5-diamine
CID 24987650
N-[2-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 44187007

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine (CID 68169546) is N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine is CN(C)CCOC1=CC=C(C=C1)NC2=C3C=CN=CC3=C4C=CC=C(C4=N2)C5=NNC(=N5)C(F)(F)F.
What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is WJHXBJTVBKMUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-35(2)12-13-36-16-8-6-15(7-9-16)30-22-18-10-11-29-14-20(18)17-4-3-5-19(21(17)31-22)23-32-24(34-33-23)25(26,27)28/h3-11,14H,12-13H2,1-2H3,(H,30,31)(H,32,33,34).
What are the key properties of N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine?
N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 493.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 68169546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).