2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

C23H26N8O2 — CID 53320947

IUPAC2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)cc1
InChIInChI=1S/C23H26N8O2/c1-16-14-20(27-26-16)24-22-19-4-3-9-31(19)28-23(25-22)30-12-10-29(11-13-30)21(32)15-17-5-7-18(33-2)8-6-17/h3-9,14H,10-13,15H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyVGBCROSCXXBWEY-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.40
Rot. Bonds6

About 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 53320947) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
PubChem CID53320947
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)cc1
InChIInChI=1S/C23H26N8O2/c1-16-14-20(27-26-16)24-22-19-4-3-9-31(19)28-23(25-22)30-12-10-29(11-13-30)21(32)15-17-5-7-18(33-2)8-6-17/h3-9,14H,10-13,15H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyVGBCROSCXXBWEY-UHFFFAOYSA-N
XLogP2.40
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,6-Difluoro-4-Methoxyphenyl)-1-(4-{4-[(3-Methyl-1h-Pyrazol-5-Yl)amino]pyrrolo[2,1-F][1,2,4]triazin-2-Yl}piperazin-1-Yl)ethanone
CID 49859752
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024302
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(2-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024497
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 52934379
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
N-[5-[2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497218
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44454940
N-[5-[2-(difluoromethoxy)-5-methylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142477311
N-[5-[2-(difluoromethoxy)-5-ethylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162656118
(2R)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 168299729
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (CID 53320947) is 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is VGBCROSCXXBWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-16-14-20(27-26-16)24-22-19-4-3-9-31(19)28-23(25-22)30-12-10-29(11-13-30)21(32)15-17-5-7-18(33-2)8-6-17/h3-9,14H,10-13,15H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 446.52 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53320947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).