1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone

C24H28N8O — CID 130363327

IUPAC1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C(C)C)c4c(N)ncnn34)c2)CC1
InChIInChI=1S/C24H28N8O/c1-16(2)31-21(7-8-27-31)20-14-22(32-23(20)24(25)26-15-28-32)18-5-4-6-19(13-18)30-11-9-29(10-12-30)17(3)33/h4-8,13-16H,9-12H2,1-3H3,(H2,25,26,28)
InChIKeyLMWQGAWUYLMAEO-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.09
Rot. Bonds4

About 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone

1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 130363327) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID130363327
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C(C)C)c4c(N)ncnn34)c2)CC1
InChIInChI=1S/C24H28N8O/c1-16(2)31-21(7-8-27-31)20-14-22(32-23(20)24(25)26-15-28-32)18-5-4-6-19(13-18)30-11-9-29(10-12-30)17(3)33/h4-8,13-16H,9-12H2,1-3H3,(H2,25,26,28)
InChIKeyLMWQGAWUYLMAEO-UHFFFAOYSA-N
XLogP3.09
TPSA97.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone (CID 130363327) is 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C(C)C)c4c(N)ncnn34)c2)CC1.
What is the InChIKey of 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is LMWQGAWUYLMAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-16(2)31-21(7-8-27-31)20-14-22(32-23(20)24(25)26-15-28-32)18-5-4-6-19(13-18)30-11-9-29(10-12-30)17(3)33/h4-8,13-16H,9-12H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 444.54 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 130363327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).