3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide

C18H16ClN7O2 — CID 142498738

IUPAC3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1
InChIInChI=1S/C18H16ClN7O2/c1-20-17(27)11-6-12(8-13(7-11)28-2)25-9-15(21-10-25)22-16-14-4-3-5-26(14)24-18(19)23-16/h3-10H,1-2H3,(H,20,27)(H,22,23,24)
InChIKeyAAAXYQULECLAKN-UHFFFAOYSA-N
MW397.83 g/mol
LogP2.68
Rot. Bonds5

About 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide

3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide (PubChem CID 142498738) has the molecular formula C18H16ClN7O2 and a molecular weight of 397.83 g/mol. Its IUPAC name is 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide
PubChem CID142498738
Molecular FormulaC18H16ClN7O2
Molecular Weight397.83 g/mol
Exact Mass397.11
IUPAC Name3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1
InChIInChI=1S/C18H16ClN7O2/c1-20-17(27)11-6-12(8-13(7-11)28-2)25-9-15(21-10-25)22-16-14-4-3-5-26(14)24-18(19)23-16/h3-10H,1-2H3,(H,20,27)(H,22,23,24)
InChIKeyAAAXYQULECLAKN-UHFFFAOYSA-N
XLogP2.68
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
CID 142498492
2-chloro-N-[1-(3,5-difluorophenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 142497912
4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile
CID 137363420
3-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzamide
CID 142497985
2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167657832
1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone
CID 167711344
2-chloro-N-(4-iodophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 155227839
(4-methoxyphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 58532719
3-[[2-(4-fluorobenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carbonitrile
CID 44621715
2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 167588746
N-[1-(2-fluorophenyl)imidazol-4-yl]-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methanol
CID 142498510
2-[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]-1-methylpiperidin-4-ol
CID 154629993

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide (CID 142498738) is 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.
What is the InChIKey of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide?
The InChIKey is AAAXYQULECLAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2/c1-20-17(27)11-6-12(8-13(7-11)28-2)25-9-15(21-10-25)22-16-14-4-3-5-26(14)24-18(19)23-16/h3-10H,1-2H3,(H,20,27)(H,22,23,24).
What are the key properties of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide?
3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide has a molecular weight of 397.83 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 142498738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).