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

C20H21BrN6O2 — CID 130363645

IUPAC4-acetyl-1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C20H21BrN6O2/c1-12(28)26-8-7-25(19(29)20(26,2)3)14-6-4-5-13(9-14)16-10-15(21)17-18(22)23-11-24-27(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
InChIKeyXXAVMCPRJUMLMZ-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.71
Rot. Bonds2

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

4-acetyl-1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363645) has the molecular formula C20H21BrN6O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-acetyl-1-[3-(4-amino-5-bromopyrrolo[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-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363645
Molecular FormulaC20H21BrN6O2
Molecular Weight457.33 g/mol
Exact Mass456.09
IUPAC Name4-acetyl-1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C20H21BrN6O2/c1-12(28)26-8-7-25(19(29)20(26,2)3)14-6-4-5-13(9-14)16-10-15(21)17-18(22)23-11-24-27(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24)
InChIKeyXXAVMCPRJUMLMZ-UHFFFAOYSA-N
XLogP2.71
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

PI3Kdelta-IN-1
CID 132220479
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
4-Acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 132210082
US10214537, Example 637
CID 132220480
1-[4-[3-[4-Amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 130363065
US10214537, Example 659
CID 130363066
US10214537, Example 412
CID 130363101
US10214537, Example 642
CID 130363102
US10214537, Example 573
CID 130363129
US10214537, Example 600
CID 130363145
US10214537, Example 644
CID 130363160
US10214537, Example 481
CID 130363201

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-(4-amino-5-bromopyrrolo[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-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363645) is 4-acetyl-1-[3-(4-amino-5-bromopyrrolo[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-bromopyrrolo[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-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is XXAVMCPRJUMLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O2/c1-12(28)26-8-7-25(19(29)20(26,2)3)14-6-4-5-13(9-14)16-10-15(21)17-18(22)23-11-24-27(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-acetyl-1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 457.33 g/mol, XLogP of 2.71, 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-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).