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

C20H27FN6O2 — CID 89231629

IUPAC3-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
SMILESCC1=C2C(Oc3ccc(N)cc3F)=NC=NN2CC1OCCN1CCN(C)CC1
InChIInChI=1S/C20H27FN6O2/c1-14-18(28-10-9-26-7-5-25(2)6-8-26)12-27-19(14)20(23-13-24-27)29-17-4-3-15(22)11-16(17)21/h3-4,11,13,18H,5-10,12,22H2,1-2H3
InChIKeyHKCJTOZWAQBXPX-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.36
Rot. Bonds5

About 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

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 (PubChem CID 89231629) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID89231629
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name3-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
SMILESCC1=C2C(Oc3ccc(N)cc3F)=NC=NN2CC1OCCN1CCN(C)CC1
InChIInChI=1S/C20H27FN6O2/c1-14-18(28-10-9-26-7-5-25(2)6-8-26)12-27-19(14)20(23-13-24-27)29-17-4-3-15(22)11-16(17)21/h3-4,11,13,18H,5-10,12,22H2,1-2H3
InChIKeyHKCJTOZWAQBXPX-UHFFFAOYSA-N
XLogP1.36
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C2C(Oc3ccc(N)cc3F)=NC=NN2CC1OCCN1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is HKCJTOZWAQBXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-14-18(28-10-9-26-7-5-25(2)6-8-26)12-27-19(14)20(23-13-24-27)29-17-4-3-15(22)11-16(17)21/h3-4,11,13,18H,5-10,12,22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 402.47 g/mol, XLogP of 1.36, 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-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline is sourced from PubChem (CID 89231629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).