4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one

C22H26N6O3 — CID 145068288

IUPAC4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(C)c4c(N)ncnn34)ccc2CO)C(=O)C1(C)C
InChIInChI=1S/C22H26N6O3/c1-13-9-18(28-19(13)20(23)24-12-25-28)15-5-6-16(11-29)17(10-15)26-7-8-27(14(2)30)22(3,4)21(26)31/h5-6,9-10,12,29H,7-8,11H2,1-4H3,(H2,23,24,25)
InChIKeyZPQJNNIEHZGCRJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.75
Rot. Bonds3

About 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 145068288) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID145068288
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(C)c4c(N)ncnn34)ccc2CO)C(=O)C1(C)C
InChIInChI=1S/C22H26N6O3/c1-13-9-18(28-19(13)20(23)24-12-25-28)15-5-6-16(11-29)17(10-15)26-7-8-27(14(2)30)22(3,4)21(26)31/h5-6,9-10,12,29H,7-8,11H2,1-4H3,(H2,23,24,25)
InChIKeyZPQJNNIEHZGCRJ-UHFFFAOYSA-N
XLogP1.75
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130363149
7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363530
4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one
CID 130363315
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363412
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one
CID 130362989
2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 130362994
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(difluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130362962
4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363124
7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene
CID 145068557
4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
CID 130363267
4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one
CID 145068608
4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 130363527

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one (CID 145068288) is 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(C)c4c(N)ncnn34)ccc2CO)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is ZPQJNNIEHZGCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-13-9-18(28-19(13)20(23)24-12-25-28)15-5-6-16(11-29)17(10-15)26-7-8-27(14(2)30)22(3,4)21(26)31/h5-6,9-10,12,29H,7-8,11H2,1-4H3,(H2,23,24,25).
What are the key properties of 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 422.49 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 145068288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).