1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone

C20H24N6O2 — CID 143458944

IUPAC1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone
SMILESNc1ncnn2c(C(=O)CN3CCN(Cc4ccccc4)CC3CO)ccc12
InChIInChI=1S/C20H24N6O2/c21-20-18-7-6-17(26(18)23-14-22-20)19(28)12-25-9-8-24(11-16(25)13-27)10-15-4-2-1-3-5-15/h1-7,14,16,27H,8-13H2,(H2,21,22,23)
InChIKeyQBCDSMWMFHFYQI-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.67
Rot. Bonds6

About 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone

1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone (PubChem CID 143458944) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone
PubChem CID143458944
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone
SMILESNc1ncnn2c(C(=O)CN3CCN(Cc4ccccc4)CC3CO)ccc12
InChIInChI=1S/C20H24N6O2/c21-20-18-7-6-17(26(18)23-14-22-20)19(28)12-25-9-8-24(11-16(25)13-27)10-15-4-2-1-3-5-15/h1-7,14,16,27H,8-13H2,(H2,21,22,23)
InChIKeyQBCDSMWMFHFYQI-UHFFFAOYSA-N
XLogP0.67
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone (CID 143458944) is 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone is Nc1ncnn2c(C(=O)CN3CCN(Cc4ccccc4)CC3CO)ccc12.
What is the InChIKey of 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone?
The InChIKey is QBCDSMWMFHFYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c21-20-18-7-6-17(26(18)23-14-22-20)19(28)12-25-9-8-24(11-16(25)13-27)10-15-4-2-1-3-5-15/h1-7,14,16,27H,8-13H2,(H2,21,22,23).
What are the key properties of 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone?
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone has a molecular weight of 380.45 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143458944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).