3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline

C21H27FN6O2 — CID 143163720

IUPAC3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
SMILESCC1=C2C(Oc3ccc(N)cc3F)=NC=NN2C=C(OCCN2CCN(C)CC2)C1
InChIInChI=1S/C21H27FN6O2/c1-15-11-17(29-10-9-27-7-5-26(2)6-8-27)13-28-20(15)21(24-14-25-28)30-19-4-3-16(23)12-18(19)22/h3-4,12-14H,5-11,23H2,1-2H3
InChIKeyJHOPFSWYUHDLDV-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.23
Rot. Bonds5

About 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline

3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline (PubChem CID 143163720) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
PubChem CID143163720
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
SMILESCC1=C2C(Oc3ccc(N)cc3F)=NC=NN2C=C(OCCN2CCN(C)CC2)C1
InChIInChI=1S/C21H27FN6O2/c1-15-11-17(29-10-9-27-7-5-26(2)6-8-27)13-28-20(15)21(24-14-25-28)30-19-4-3-16(23)12-18(19)22/h3-4,12-14H,5-11,23H2,1-2H3
InChIKeyJHOPFSWYUHDLDV-UHFFFAOYSA-N
XLogP2.23
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-Fluoro-4-(2-(4-methylpiperazin-1-yl)ethoxy)aniline
CID 11844618
3-Fluoro-4-[2-(4-morpholinyl)ethoxy]phenylamine
CID 12125450
2-Fluoro-4-(2-morpholin-4-yl-ethoxy)aniline
CID 58307317
4-[2-[[4-(2-Fluoro-4-nitrophenoxy)-5-methyl-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]ethyl]morpholine
CID 71055774
4-(2-Fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine
CID 71055801
3-Fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
CID 89231503
3-Fluoro-4-[[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
CID 89231629
tert-butyl N-[(3S)-1-[[4-(4-amino-2-fluorophenoxy)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]carbamate
CID 89231650
4-[[(6Z)-1-ethenyl-6-ethylidene-1,2,4-triazin-5-yl]oxy]-3-fluoroaniline
CID 143163647
N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide
CID 143163648
N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 143163655
N-[(2E)-2-[5-(4-amino-2-fluorophenoxy)-1-ethenyl-1,2,4-triazin-6-ylidene]propyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 143163710

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline?
The IUPAC name of 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline (CID 143163720) is 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline.
What is the SMILES notation for 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline?
The canonical SMILES for 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline is CC1=C2C(Oc3ccc(N)cc3F)=NC=NN2C=C(OCCN2CCN(C)CC2)C1.
What is the InChIKey of 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline?
The InChIKey is JHOPFSWYUHDLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-15-11-17(29-10-9-27-7-5-26(2)6-8-27)13-28-20(15)21(24-14-25-28)30-19-4-3-16(23)12-18(19)22/h3-4,12-14H,5-11,23H2,1-2H3.
What are the key properties of 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline?
3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline has a molecular weight of 414.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]aniline is sourced from PubChem (CID 143163720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).