4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one

C24H26N8O3 — CID 130363563

IUPAC4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one
SMILESNc1ncnn2c(-c3cccc(CN4CCOCC4=O)c3)cc(-c3cnnn3C3CCOCC3)c12
InChIInChI=1S/C24H26N8O3/c25-24-23-19(21-12-27-29-31(21)18-4-7-34-8-5-18)11-20(32(23)28-15-26-24)17-3-1-2-16(10-17)13-30-6-9-35-14-22(30)33/h1-3,10-12,15,18H,4-9,13-14H2,(H2,25,26,28)
InChIKeyWHWCXANCQDCWQA-UHFFFAOYSA-N
MW474.53 g/mol
LogP1.95
Rot. Bonds5

About 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one

4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one (PubChem CID 130363563) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one
PubChem CID130363563
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one
SMILESNc1ncnn2c(-c3cccc(CN4CCOCC4=O)c3)cc(-c3cnnn3C3CCOCC3)c12
InChIInChI=1S/C24H26N8O3/c25-24-23-19(21-12-27-29-31(21)18-4-7-34-8-5-18)11-20(32(23)28-15-26-24)17-3-1-2-16(10-17)13-30-6-9-35-14-22(30)33/h1-3,10-12,15,18H,4-9,13-14H2,(H2,25,26,28)
InChIKeyWHWCXANCQDCWQA-UHFFFAOYSA-N
XLogP1.95
TPSA125.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one with MolForge

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Related Compounds

Tizaterkib
CID 129116690
US9266891, III-19
CID 90161075
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 132209868
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-4-yl-urea
CID 44188842
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-3-yl-urea
CID 44188843
1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1-methylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 51355620
US10023576, Example 63
CID 130362847
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363082
US10214537, Example 90
CID 130363112
1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 130363168
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363172

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one?
The IUPAC name of 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one (CID 130363563) is 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one.
What is the SMILES notation for 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one?
The canonical SMILES for 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one is Nc1ncnn2c(-c3cccc(CN4CCOCC4=O)c3)cc(-c3cnnn3C3CCOCC3)c12.
What is the InChIKey of 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one?
The InChIKey is WHWCXANCQDCWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c25-24-23-19(21-12-27-29-31(21)18-4-7-34-8-5-18)11-20(32(23)28-15-26-24)17-3-1-2-16(10-17)13-30-6-9-35-14-22(30)33/h1-3,10-12,15,18H,4-9,13-14H2,(H2,25,26,28).
What are the key properties of 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one?
4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one has a molecular weight of 474.53 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 130363563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).