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

C19H21BrN6O — CID 145068535

IUPAC1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
SMILESCN1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C19H21BrN6O/c1-19(2)18(27)25(8-7-24(19)3)13-6-4-5-12(9-13)15-10-14(20)16-17(21)22-11-23-26(15)16/h4-6,9-11H,7-8H2,1-3H3,(H2,21,22,23)
InChIKeyGAZOBXNTCIOXIU-UHFFFAOYSA-N
MW429.32 g/mol
LogP2.80
Rot. Bonds2

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

1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one (PubChem CID 145068535) has the molecular formula C19H21BrN6O and a molecular weight of 429.32 g/mol. Its IUPAC name is 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one.

Molecular Properties

Compound Name1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
PubChem CID145068535
Molecular FormulaC19H21BrN6O
Molecular Weight429.32 g/mol
Exact Mass428.10
IUPAC Name1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
SMILESCN1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C19H21BrN6O/c1-19(2)18(27)25(8-7-24(19)3)13-6-4-5-12(9-13)15-10-14(20)16-17(21)22-11-23-26(15)16/h4-6,9-11H,7-8H2,1-3H3,(H2,21,22,23)
InChIKeyGAZOBXNTCIOXIU-UHFFFAOYSA-N
XLogP2.80
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
CID 130362965
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
1-[3-(4-amino-5-chloro-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130363731
4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one
CID 130363269
4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one
CID 130363139
4-acetyl-1-[3-[4-amino-5-[2-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 158688540
4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 130362943
4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one
CID 137211086
3,3,4-trimethyl-1-phenylpiperazin-2-one
CID 146646234
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)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 130362852
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one?
The IUPAC name of 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one (CID 145068535) is 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one.
What is the SMILES notation for 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one?
The canonical SMILES for 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one is CN1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one?
The InChIKey is GAZOBXNTCIOXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O/c1-19(2)18(27)25(8-7-24(19)3)13-6-4-5-12(9-13)15-10-14(20)16-17(21)22-11-23-26(15)16/h4-6,9-11H,7-8H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one?
1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one has a molecular weight of 429.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one is sourced from PubChem (CID 145068535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).