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

C21H24N6O2 — CID 130363410

IUPAC4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(C)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C21H24N6O2/c1-13-10-17(27-18(13)19(22)23-12-24-27)15-6-5-7-16(11-15)25-8-9-26(14(2)28)21(3,4)20(25)29/h5-7,10-12H,8-9H2,1-4H3,(H2,22,23,24)
InChIKeyXKVDLXODTQCHOA-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.26
Rot. Bonds2

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

4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363410) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363410
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(C)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C21H24N6O2/c1-13-10-17(27-18(13)19(22)23-12-24-27)15-6-5-7-16(11-15)25-8-9-26(14(2)28)21(3,4)20(25)29/h5-7,10-12H,8-9H2,1-4H3,(H2,22,23,24)
InChIKeyXKVDLXODTQCHOA-UHFFFAOYSA-N
XLogP2.26
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363410) is 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(C)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is XKVDLXODTQCHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-13-10-17(27-18(13)19(22)23-12-24-27)15-6-5-7-16(11-15)25-8-9-26(14(2)28)21(3,4)20(25)29/h5-7,10-12H,8-9H2,1-4H3,(H2,22,23,24).
What are the key properties of 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 392.46 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).